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CHEMDIV-ZINC00205029

 MMsINC code: MMs00839339
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)c1c2CC(CCc2nc2c1cccc2)CC
InChI:   InChI=1/C16H17NO2/c1-2-10-7-8-14-12(9-10)15(16(18)19)11-5-3-4-6-13(11)17-14/h3-6,10H,2,7-9H2,1H3,(H,18,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -4.06207  SlogP: 3.44784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407952  Sterimol/B1: 2.5668  Sterimol/B2: 3.51356  Sterimol/B3: 4.35439
  Sterimol/B4: 5.50527  Sterimol/L: 14.6068 
 
 Surface and Volume Properties
  Accessible surface: 471.807  Positive charged surface: 295.646  Negative charged surface: 171.502  Volume: 250.75
  Hydrophobic surface: 352.07  Hydrophilic surface: 119.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00839340
CHEMDIV-ZINC00205029