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NCID-ZINC01639645

 MMsINC code: MMs02281821
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C(C(CC)C)C#N
InChI:   InChI=1/C7H11NO2/c1-3-5(2)6(4-8)7(9)10/h5-6H,3H2,1-2H3,(H,9,10)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=14.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -1.5931  SlogP: 1.25688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140645  Sterimol/B1: 2.56715  Sterimol/B2: 2.56959  Sterimol/B3: 3.17836
  Sterimol/B4: 5.27412  Sterimol/L: 9.36946 
 
 Surface and Volume Properties
  Accessible surface: 329.01  Positive charged surface: 195.123  Negative charged surface: 133.887  Volume: 141.875
  Hydrophobic surface: 138.009  Hydrophilic surface: 191.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02281822
NCID-ZINC01639645