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ACROSORGANICS-ZINC01766071

MMsINC code: MMs00011930

Type: Ionized
Formula: C5H7O2-
SMILES:   O=C([O-])C1CC1C
InChI:   InChI=1/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/p-1/t3-,4-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.109 g/mol  logS: -0.67091  SlogP: -0.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20725  Sterimol/B1: 2.95969  Sterimol/B2: 3.00202  Sterimol/B3: 3.27191
  Sterimol/B4: 3.8019  Sterimol/L: 8.89195 
 
 Surface and Volume Properties
  Accessible surface: 267.604  Positive charged surface: 147.679  Negative charged surface: 119.926  Volume: 99.25
  Hydrophobic surface: 154.086  Hydrophilic surface: 113.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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MMs00011929
ACROSORGANICS-ZINC01766071