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ASINEX-ZINC02573333

 MMsINC code: MMs00275205
Type: Neutral
Formula: C11H14O3
SMILES:   O(CCCC)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C11H14O3/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.44886  SlogP: 2.5637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170117  Sterimol/B1: 2.37557  Sterimol/B2: 2.37654  Sterimol/B3: 3.63291
  Sterimol/B4: 4.90681  Sterimol/L: 15.3833 
 
 Surface and Volume Properties
  Accessible surface: 427.186  Positive charged surface: 278.536  Negative charged surface: 148.65  Volume: 195.875
  Hydrophobic surface: 302.25  Hydrophilic surface: 124.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00275206
ASINEX-ZINC02573333