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PUBCHEM-ZINC02524510

MMsINC code: MMs02893437

Type: Ionized
Formula: C9H7O4-
SMILES:   O(C)c1cccc(C=O)c1C(=O)[O-]
InChI:   InChI=1/C9H8O4/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.151 g/mol  logS: -1.67122  SlogP: -0.1288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.040141  Sterimol/B1: 2.90608  Sterimol/B2: 2.9356  Sterimol/B3: 4.16369
  Sterimol/B4: 5.07733  Sterimol/L: 11.094 
 
 Surface and Volume Properties
  Accessible surface: 356.688  Positive charged surface: 196.948  Negative charged surface: 159.74  Volume: 158.5
  Hydrophobic surface: 216.082  Hydrophilic surface: 140.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs02893436
PUBCHEM-ZINC02524510