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NCID-ZINC01602030

 MMsINC code: MMs02254909
Type: Ionized
Formula: C7H9O3-
SMILES:   O=C1CCC(C(=O)[O-])C1C
InChI:   InChI=1/C7H10O3/c1-4-5(7(9)10)2-3-6(4)8/h4-5H,2-3H2,1H3,(H,9,10)/p-1/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=11.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.146 g/mol  logS: -0.25088  SlogP: -0.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224824  Sterimol/B1: 2.59524  Sterimol/B2: 3.22515  Sterimol/B3: 4.03072
  Sterimol/B4: 5.14409  Sterimol/L: 8.05582 
 
 Surface and Volume Properties
  Accessible surface: 307.135  Positive charged surface: 177.013  Negative charged surface: 130.122  Volume: 131.5
  Hydrophobic surface: 166.597  Hydrophilic surface: 140.538
 
 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:


MMs02254908
NCID-ZINC01602030