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ANALYTICONDISCOVERY-ZINC04236658

MMsINC code: MMs00032531

Type: Neutral
Formula: C27H40N2O7
SMILES:   O1CCN(CC1)C(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)Nc1ccc(OC)cc1)C
C2)C
InChI:   InChI=1/C27H40N2O7/c1-26-11-10-23(36-25(33)28-18-4-6-19(34-3)7-5-18)27(2,17-30)22(26)9-8-21(31)20(26)16-24(32)29-12-14-35-15-13-29/h4-7,20-23,30-31H,8-17H2,1-3H3,(H,28,33)/t20-,21-,22+,23-,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=236.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.624 g/mol  logS: -3.67614  SlogP: 3.047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725209  Sterimol/B1: 2.89732  Sterimol/B2: 4.3716  Sterimol/B3: 5.50027
  Sterimol/B4: 6.44279  Sterimol/L: 22.1955 
 
 Surface and Volume Properties
  Accessible surface: 782.738  Positive charged surface: 606.649  Negative charged surface: 176.089  Volume: 476.25
  Hydrophobic surface: 600.667  Hydrophilic surface: 182.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.