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NCID-ZINC01668529

 MMsINC code: MMs02304604
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)CCc1ncc(cc1)CC
InChI:   InChI=1/C10H13NO2/c1-2-8-3-4-9(11-7-8)5-6-10(12)13/h3-4,7H,2,5-6H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -0.86814  SlogP: 1.66114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505903  Sterimol/B1: 2.48498  Sterimol/B2: 3.40913  Sterimol/B3: 3.52154
  Sterimol/B4: 4.06169  Sterimol/L: 14.3769 
 
 Surface and Volume Properties
  Accessible surface: 401.853  Positive charged surface: 269.443  Negative charged surface: 132.41  Volume: 182.125
  Hydrophobic surface: 271.36  Hydrophilic surface: 130.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02304605
NCID-ZINC01668529