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NCID-ZINC05733561

 MMsINC code: MMs02492138
Type: Ionized
Formula: C12H13O4-
SMILES:   OC1c2c(CC(C(=O)[O-])C1CO)cccc2
InChI:   InChI=1/C12H14O4/c13-6-10-9(12(15)16)5-7-3-1-2-4-8(7)11(10)14/h1-4,9-11,13-14H,5-6H2,(H,15,16)/p-1/t9-,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.232 g/mol  logS: -1.22633  SlogP: -0.65383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980551  Sterimol/B1: 2.79059  Sterimol/B2: 3.48617  Sterimol/B3: 4.44742
  Sterimol/B4: 4.4677  Sterimol/L: 11.3762 
 
 Surface and Volume Properties
  Accessible surface: 407.754  Positive charged surface: 231.973  Negative charged surface: 175.781  Volume: 203.625
  Hydrophobic surface: 249.235  Hydrophilic surface: 158.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02492137
NCID-ZINC05733561