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PUBCHEM-ZINC02382742

 MMsINC code: MMs02886177
Type: Ionized
Formula: C10H11O5-
SMILES:   O=C1CC(CC(=O)C1=C(O)CC)C(=O)[O-]
InChI:   InChI=1/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)/p-1/b9-6-/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=13.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.193 g/mol  logS: -0.57731  SlogP: -0.4934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0910043  Sterimol/B1: 2.36895  Sterimol/B2: 3.1516  Sterimol/B3: 3.72998
  Sterimol/B4: 5.02804  Sterimol/L: 12.1584 
 
 Surface and Volume Properties
  Accessible surface: 385.471  Positive charged surface: 213.14  Negative charged surface: 172.331  Volume: 184.5
  Hydrophobic surface: 190.266  Hydrophilic surface: 195.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02886166
PUBCHEM-ZINC02382742