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APOLLO-ZINC00108349

 MMsINC code: MMs00042814
Type: Ionized
Formula: C9H7O4-
SMILES:   o1cc(c2c1CCCC2=O)C(=O)[O-]
InChI:   InChI=1/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.151 g/mol  logS: -1.93877  SlogP: 0.16207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719907  Sterimol/B1: 2.3366  Sterimol/B2: 2.7468  Sterimol/B3: 2.97253
  Sterimol/B4: 5.71498  Sterimol/L: 10.7191 
 
 Surface and Volume Properties
  Accessible surface: 338.152  Positive charged surface: 172.376  Negative charged surface: 165.775  Volume: 152.375
  Hydrophobic surface: 198.837  Hydrophilic surface: 139.315
 
 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:


MMs00042813
APOLLO-ZINC00108349