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CHEMBRIDGE-ZINC04007934

 MMsINC code: MMs00758699
Type: Neutral
Formula: C19H27NO3
SMILES:   O(C)c1c(OC)cc(NC2C3CC4CC2CC(C3)C4)cc1OC
InChI:   InChI=1/C19H27NO3/c1-21-16-9-15(10-17(22-2)19(16)23-3)20-18-13-5-11-4-12(7-13)8-14(18)6-11/h9-14,18,20H,4-8H2,1-3H3/t11-,12+,13-,14+,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -4.03352  SlogP: 3.949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101956  Sterimol/B1: 2.1031  Sterimol/B2: 3.53358  Sterimol/B3: 4.34236
  Sterimol/B4: 9.32127  Sterimol/L: 14.9567 
 
 Surface and Volume Properties
  Accessible surface: 567.081  Positive charged surface: 485.355  Negative charged surface: 81.7255  Volume: 318.625
  Hydrophobic surface: 539.662  Hydrophilic surface: 27.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.