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PUBCHEM-ZINC06535772

 MMsINC code: MMs03786784
Type: Neutral
Formula: C14H15NO2
SMILES:   Oc1ccc(cc1)C(N)Cc1ccc(O)cc1
InChI:   InChI=1/C14H15NO2/c15-14(11-3-7-13(17)8-4-11)9-10-1-5-12(16)6-2-10/h1-8,14,16-17H,9,15H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.15527  SlogP: 2.43577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346791  Sterimol/B1: 2.4924  Sterimol/B2: 2.49859  Sterimol/B3: 3.63615
  Sterimol/B4: 4.83464  Sterimol/L: 15.5572 
 
 Surface and Volume Properties
  Accessible surface: 453.433  Positive charged surface: 272.101  Negative charged surface: 181.332  Volume: 231.375
  Hydrophobic surface: 310.776  Hydrophilic surface: 142.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03786785
PUBCHEM-ZINC06535772