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NCID-ZINC01639645

 MMsINC code: MMs02281822
Type: Ionized
Formula: C7H10NO2-
SMILES:   O=C([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)/p-1/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=7.54337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.162 g/mol  logS: -1.85355  SlogP: -0.077816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181101  Sterimol/B1: 2.88124  Sterimol/B2: 3.12783  Sterimol/B3: 3.57219
  Sterimol/B4: 4.364  Sterimol/L: 9.85123 
 
 Surface and Volume Properties
  Accessible surface: 325.607  Positive charged surface: 170.676  Negative charged surface: 154.932  Volume: 141.75
  Hydrophobic surface: 145.729  Hydrophilic surface: 179.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02281821
NCID-ZINC01639645