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PUBCHEM-ZINC05763244

 MMsINC code: MMs03376539
Type: Neutral
Formula: C15H17NO
SMILES:   OCCc1cc(ccc1)-c1cc(ccc1)CN
InChI:   InChI=1/C15H17NO/c16-11-13-4-2-6-15(10-13)14-5-1-3-12(9-14)7-8-17/h1-6,9-10,17H,7-8,11,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -3.30867  SlogP: 2.61347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461302  Sterimol/B1: 2.41797  Sterimol/B2: 2.5613  Sterimol/B3: 3.57151
  Sterimol/B4: 7.41417  Sterimol/L: 14.7274 
 
 Surface and Volume Properties
  Accessible surface: 482.575  Positive charged surface: 306.151  Negative charged surface: 165.352  Volume: 241.25
  Hydrophobic surface: 354.665  Hydrophilic surface: 127.91
 
 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


MMs03376540
PUBCHEM-ZINC05763244