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MAYBRIDGE-ZINC00163772

 MMsINC code: MMs02144641
Type: Ionized
Formula: C10H9O3-
SMILES:   O1c2c(CCC1C(=O)[O-])cccc2
InChI:   InChI=1/C10H10O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h1-4,9H,5-6H2,(H,11,12)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.179 g/mol  logS: -2.07719  SlogP: 0.13007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644863  Sterimol/B1: 2.87823  Sterimol/B2: 2.93552  Sterimol/B3: 3.77331
  Sterimol/B4: 4.38276  Sterimol/L: 11.2495 
 
 Surface and Volume Properties
  Accessible surface: 357.441  Positive charged surface: 194.656  Negative charged surface: 162.784  Volume: 165.25
  Hydrophobic surface: 262.826  Hydrophilic surface: 94.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02144640
MAYBRIDGE-ZINC00163772