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NCID-ZINC01581096

 MMsINC code: MMs02238542
Type: Ionized
Formula: C8H11O4-
SMILES:   OC1CC(CC(=O)[O-])C(=O)CC1
InChI:   InChI=1/C8H12O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h5-6,9H,1-4H2,(H,11,12)/p-1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=13.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.172 g/mol  logS: -0.04834  SlogP: -1.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185284  Sterimol/B1: 2.58063  Sterimol/B2: 3.52924  Sterimol/B3: 3.77932
  Sterimol/B4: 4.18508  Sterimol/L: 10.8211 
 
 Surface and Volume Properties
  Accessible surface: 340.185  Positive charged surface: 206.884  Negative charged surface: 133.301  Volume: 154.5
  Hydrophobic surface: 176.423  Hydrophilic surface: 163.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02238541
NCID-ZINC01581096