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PUBCHEM-ZINC02018907

 MMsINC code: MMs02854534
Type: Neutral
Formula: C14H15NO
SMILES:   Oc1cc(-c2ccccc2)c(cc1)CCN
InChI:   InChI=1/C14H15NO/c15-9-8-12-6-7-13(16)10-14(12)11-4-2-1-3-5-11/h1-7,10,16H,8-9,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.28 g/mol  logS: -3.1757  SlogP: 2.56037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170136  Sterimol/B1: 2.36434  Sterimol/B2: 3.44645  Sterimol/B3: 3.51047
  Sterimol/B4: 7.04397  Sterimol/L: 11.8067 
 
 Surface and Volume Properties
  Accessible surface: 434.963  Positive charged surface: 279.493  Negative charged surface: 152.572  Volume: 224
  Hydrophobic surface: 319.619  Hydrophilic surface: 115.344
 
 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


MMs02854535
PUBCHEM-ZINC02018907