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NCID-ZINC01646523

 MMsINC code: MMs02287164
Type: Neutral
Formula: C10H13NO2
SMILES:   O(CCC)C(=O)Nc1ccccc1
InChI:   InChI=1/C10H13NO2/c1-2-8-13-10(12)11-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -2.19277  SlogP: 2.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217094  Sterimol/B1: 2.5641  Sterimol/B2: 3.00239  Sterimol/B3: 3.62652
  Sterimol/B4: 4.18554  Sterimol/L: 14.65 
 
 Surface and Volume Properties
  Accessible surface: 411.197  Positive charged surface: 270.447  Negative charged surface: 140.75  Volume: 184
  Hydrophobic surface: 327.692  Hydrophilic surface: 83.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.