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CHEMDIV-ZINC05184938

 MMsINC code: MMs00994566
Type: Neutral
Formula: C15H17NO
SMILES:   o1cccc1CC1CCc2c(cccc2)C1N
InChI:   InChI=1/C15H17NO/c16-15-12(10-13-5-3-9-17-13)8-7-11-4-1-2-6-14(11)15/h1-6,9,12,15H,7-8,10,16H2/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -3.40616  SlogP: 3.17994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720458  Sterimol/B1: 2.74439  Sterimol/B2: 3.23342  Sterimol/B3: 3.73486
  Sterimol/B4: 5.43572  Sterimol/L: 13.7929 
 
 Surface and Volume Properties
  Accessible surface: 450.144  Positive charged surface: 268.756  Negative charged surface: 181.387  Volume: 234.875
  Hydrophobic surface: 397.546  Hydrophilic surface: 52.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00994567
CHEMDIV-ZINC05184938