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MAYBRIDGE-ZINC00133406

 MMsINC code: MMs02137796
Type: Ionized
Formula: C11H11O4-
SMILES:   O1c2cc(ccc2OC1)CCCC(=O)[O-]
InChI:   InChI=1/C11H12O4/c12-11(13)3-1-2-8-4-5-9-10(6-8)15-7-14-9/h4-6H,1-3,7H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.205 g/mol  logS: -2.02844  SlogP: 0.48787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753743  Sterimol/B1: 2.68169  Sterimol/B2: 2.85659  Sterimol/B3: 4.21505
  Sterimol/B4: 4.87027  Sterimol/L: 14.3884 
 
 Surface and Volume Properties
  Accessible surface: 416.217  Positive charged surface: 250.637  Negative charged surface: 165.579  Volume: 191.625
  Hydrophobic surface: 263.419  Hydrophilic surface: 152.798
 
 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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Parent related molecule:


MMs02137795
MAYBRIDGE-ZINC00133406