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PUBCHEM-ZINC05162458

 MMsINC code: MMs03217941
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(CNc1ccccc1)CO
InChI:   InChI=1/C9H13NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.77626  SlogP: 0.4517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389772  Sterimol/B1: 2.64876  Sterimol/B2: 3.04605  Sterimol/B3: 3.4614
  Sterimol/B4: 4.31179  Sterimol/L: 13.3639 
 
 Surface and Volume Properties
  Accessible surface: 383.694  Positive charged surface: 253.446  Negative charged surface: 130.248  Volume: 169
  Hydrophobic surface: 273.82  Hydrophilic surface: 109.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.