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KEYORGANICS-ZINC02043216

 MMsINC code: MMs02109885
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C(N)(C)C1CC1
InChI:   InChI=1/C6H11NO2/c1-6(7,5(8)9)4-2-3-4/h4H,2-3,7H2,1H3,(H,8,9)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.23366  SlogP: 0.1984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365725  Sterimol/B1: 2.33805  Sterimol/B2: 2.89346  Sterimol/B3: 3.8885
  Sterimol/B4: 5.01952  Sterimol/L: 8.55586 
 
 Surface and Volume Properties
  Accessible surface: 304.339  Positive charged surface: 202.252  Negative charged surface: 102.088  Volume: 129.25
  Hydrophobic surface: 134.67  Hydrophilic surface: 169.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02109886
KEYORGANICS-ZINC02043216