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PUBCHEM-ZINC06520510

 MMsINC code: MMs03778960
Type: Ionized
Formula: C9H9O4-
SMILES:   Oc1c(C)c(ccc1O)CC(=O)[O-]
InChI:   InChI=1/C9H10O4/c1-5-6(4-8(11)12)2-3-7(10)9(5)13/h2-3,10,13H,4H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.167 g/mol  logS: -1.11277  SlogP: -0.30141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965311  Sterimol/B1: 2.20504  Sterimol/B2: 2.67716  Sterimol/B3: 3.3849
  Sterimol/B4: 6.53157  Sterimol/L: 10.1902 
 
 Surface and Volume Properties
  Accessible surface: 351.057  Positive charged surface: 186.865  Negative charged surface: 164.192  Volume: 163.375
  Hydrophobic surface: 186.769  Hydrophilic surface: 164.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03778959
PUBCHEM-ZINC06520510