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PUBCHEM-ZINC06032300

 MMsINC code: MMs03505012
Type: Ionized
Formula: C9H11O5-
SMILES:   O1C2CCC1(C)C(C(O)=O)C2C(=O)[O-]
InChI:   InChI=1/C9H12O5/c1-9-3-2-4(14-9)5(7(10)11)6(9)8(12)13/h4-6H,2-3H2,1H3,(H,10,11)(H,12,13)/p-1/t4-,5+,6-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=23.2633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.182 g/mol  logS: -0.5267  SlogP: -0.9954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396856  Sterimol/B1: 2.87474  Sterimol/B2: 4.09688  Sterimol/B3: 4.43475
  Sterimol/B4: 4.78325  Sterimol/L: 9.78225 
 
 Surface and Volume Properties
  Accessible surface: 353.332  Positive charged surface: 207.246  Negative charged surface: 146.086  Volume: 170.625
  Hydrophobic surface: 173.348  Hydrophilic surface: 179.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03505011
PUBCHEM-ZINC06032300