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CHEMBRIDGE-ZINC04813491

 MMsINC code: MMs00790185
Type: Neutral
Formula: C23H27NO3
SMILES:   o1c(ccc1C(=O)NCCOc1ccccc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H27NO3/c25-22(24-8-9-26-19-4-2-1-3-5-19)20-6-7-21(27-20)23-13-16-10-17(14-23)12-18(11-16)15-23/h1-7,16-18H,8-15H2,(H,24,25)/t16-,17+,18-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.473 g/mol  logS: -6.8312  SlogP: 4.5562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435573  Sterimol/B1: 2.86539  Sterimol/B2: 3.67287  Sterimol/B3: 4.20895
  Sterimol/B4: 6.3766  Sterimol/L: 19.6559 
 
 Surface and Volume Properties
  Accessible surface: 653.129  Positive charged surface: 450.407  Negative charged surface: 202.721  Volume: 364.375
  Hydrophobic surface: 596.751  Hydrophilic surface: 56.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.