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CHEMBRIDGE-ZINC04038667

 MMsINC code: MMs00760365
Type: Neutral
Formula: C26H35NO4
SMILES:   O1CCC(NC(=O)CC(c2ccccc2OC)c2ccc(OC(C)C)cc2)CC1(C)C
InChI:   InChI=1/C26H35NO4/c1-18(2)31-21-12-10-19(11-13-21)23(22-8-6-7-9-24(22)29-5)16-25(28)27-20-14-15-30-26(3,4)17-20/h6-13,18,20,23H,14-17H2,1-5H3,(H,27,28)/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.569 g/mol  logS: -5.22148  SlogP: 5.0782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909646  Sterimol/B1: 3.8161  Sterimol/B2: 4.20009  Sterimol/B3: 5.69581
  Sterimol/B4: 7.43774  Sterimol/L: 19.7931 
 
 Surface and Volume Properties
  Accessible surface: 754.191  Positive charged surface: 549.409  Negative charged surface: 204.782  Volume: 437.875
  Hydrophobic surface: 637.322  Hydrophilic surface: 116.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.