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ASINEX-ZINC00914881

 MMsINC code: MMs00217783
Type: Neutral
Formula: C15H17NO2
SMILES:   O(C(=O)c1cc2c3CC(CCc3[nH]c2cc1)C)C
InChI:   InChI=1/C15H17NO2/c1-9-3-5-13-11(7-9)12-8-10(15(17)18-2)4-6-14(12)16-13/h4,6,8-9,16H,3,5,7H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -3.66054  SlogP: 3.07924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235843  Sterimol/B1: 2.32135  Sterimol/B2: 2.82117  Sterimol/B3: 3.07643
  Sterimol/B4: 7.06513  Sterimol/L: 15.3116 
 
 Surface and Volume Properties
  Accessible surface: 472.641  Positive charged surface: 349.636  Negative charged surface: 118.206  Volume: 243.625
  Hydrophobic surface: 382.529  Hydrophilic surface: 90.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.