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ACROSORGANICS-ZINC00067688

 MMsINC code: MMs00003704
Type: Ionized
Formula: C10H5O4-
SMILES:   O1c2c(C=C(C(=O)[O-])C1=O)cccc2
InChI:   InChI=1/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.146 g/mol  logS: -3.03688  SlogP: -0.2611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199432  Sterimol/B1: 2.86023  Sterimol/B2: 2.90992  Sterimol/B3: 3.00768
  Sterimol/B4: 5.00451  Sterimol/L: 11.3739 
 
 Surface and Volume Properties
  Accessible surface: 355.703  Positive charged surface: 148.613  Negative charged surface: 207.09  Volume: 161.375
  Hydrophobic surface: 202.375  Hydrophilic surface: 153.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00003703
ACROSORGANICS-ZINC00067688