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ANALYTICONDISCOVERY-ZINC04236712

 MMsINC code: MMs00032583
Type: Neutral
Formula: C27H40N2O6
SMILES:   O1CCN(CC1)C(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)Nc1ccc(cc1)C)CC
2)C
InChI:   InChI=1/C27H40N2O6/c1-18-4-6-19(7-5-18)28-25(33)35-23-10-11-26(2)20(16-24(32)29-12-14-34-15-13-29)21(31)8-9-22(26)27(23,3)17-30/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)=226.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.625 g/mol  logS: -4.09968  SlogP: 3.34682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595386  Sterimol/B1: 3.28914  Sterimol/B2: 3.9761  Sterimol/B3: 4.33103
  Sterimol/B4: 7.23903  Sterimol/L: 23.0095 
 
 Surface and Volume Properties
  Accessible surface: 761.931  Positive charged surface: 572.579  Negative charged surface: 189.352  Volume: 470.625
  Hydrophobic surface: 588.52  Hydrophilic surface: 173.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.