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NCID-ZINC01730663

 MMsINC code: MMs02353530
Type: Neutral
Formula: C12H17NO
SMILES:   OC1(CCNCC1)c1ccc(cc1)C
InChI:   InChI=1/C12H17NO/c1-10-2-4-11(5-3-10)12(14)6-8-13-9-7-12/h2-5,13-14H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.94914  SlogP: 1.87752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942636  Sterimol/B1: 3.15033  Sterimol/B2: 3.30547  Sterimol/B3: 3.37446
  Sterimol/B4: 3.83643  Sterimol/L: 12.6603 
 
 Surface and Volume Properties
  Accessible surface: 407.75  Positive charged surface: 290.201  Negative charged surface: 117.549  Volume: 204.75
  Hydrophobic surface: 349.463  Hydrophilic surface: 58.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs02353531
NCID-ZINC01730663