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SIAL-ZINC00390057

 MMsINC code: MMs03911954
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)C(Nc1ccccc1C)C
InChI:   InChI=1/C10H13NO2/c1-7-5-3-4-6-9(7)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.66486  SlogP: 1.88002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952548  Sterimol/B1: 1.99216  Sterimol/B2: 2.86388  Sterimol/B3: 3.18317
  Sterimol/B4: 6.76957  Sterimol/L: 11.8117 
 
 Surface and Volume Properties
  Accessible surface: 386.475  Positive charged surface: 228.132  Negative charged surface: 158.342  Volume: 182.625
  Hydrophobic surface: 270.177  Hydrophilic surface: 116.298
 
 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


MMs03911955
SIAL-ZINC00390057