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SIAL-ZINC00389312

 MMsINC code: MMs03911884
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)CNc1ccccc1CC
InChI:   InChI=1/C10H13NO2/c1-2-8-5-3-4-6-9(8)11-7-10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.85287  SlogP: 1.74547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637312  Sterimol/B1: 2.08351  Sterimol/B2: 2.5524  Sterimol/B3: 3.40823
  Sterimol/B4: 7.4887  Sterimol/L: 11.9415 
 
 Surface and Volume Properties
  Accessible surface: 387.517  Positive charged surface: 242.393  Negative charged surface: 145.124  Volume: 182.25
  Hydrophobic surface: 257.098  Hydrophilic surface: 130.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03911885
SIAL-ZINC00389312