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MAYBRIDGE-ZINC00133406

 MMsINC code: MMs02137795
Type: Neutral
Formula: C11H12O4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.76799  SlogP: 1.82257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680493  Sterimol/B1: 2.48483  Sterimol/B2: 3.24994  Sterimol/B3: 3.60728
  Sterimol/B4: 5.01725  Sterimol/L: 14.367 
 
 Surface and Volume Properties
  Accessible surface: 419.08  Positive charged surface: 277.339  Negative charged surface: 141.741  Volume: 192.125
  Hydrophobic surface: 262.099  Hydrophilic surface: 156.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02137796
MAYBRIDGE-ZINC00133406