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NCID-ZINC01433345

 MMsINC code: MMs02218591
Type: Neutral
Formula: C10H13NO2
SMILES:   O(C(=O)c1cc(C)c(N)cc1)CC
InChI:   InChI=1/C10H13NO2/c1-3-13-10(12)8-4-5-9(11)7(2)6-8/h4-6H,3,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.97517  SlogP: 1.75392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166997  Sterimol/B1: 2.37549  Sterimol/B2: 2.51016  Sterimol/B3: 3.74085
  Sterimol/B4: 4.36772  Sterimol/L: 13.2072 
 
 Surface and Volume Properties
  Accessible surface: 402.157  Positive charged surface: 269.874  Negative charged surface: 132.283  Volume: 183
  Hydrophobic surface: 289.073  Hydrophilic surface: 113.084
 
 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.