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CHEMBRIDGE-ZINC04195996

 MMsINC code: MMs00765770
Type: Neutral
Formula: C18H23NO2
SMILES:   O=C1C2CC(CC1CCC2)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C18H23NO2/c1-12(13-6-3-2-4-7-13)19-18(21)16-10-14-8-5-9-15(11-16)17(14)20/h2-4,6-7,12,14-16H,5,8-11H2,1H3,(H,19,21)/t12-,14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.07899  SlogP: 3.3547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113365  Sterimol/B1: 2.21737  Sterimol/B2: 2.68149  Sterimol/B3: 5.14555
  Sterimol/B4: 6.34241  Sterimol/L: 14.6395 
 
 Surface and Volume Properties
  Accessible surface: 529.552  Positive charged surface: 341.502  Negative charged surface: 188.05  Volume: 288.875
  Hydrophobic surface: 441.239  Hydrophilic surface: 88.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.