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ASINEX-ZINC00402356

 MMsINC code: MMs00128257
Type: Neutral
Formula: C11H14O3
SMILES:   O(C)c1ccc(cc1C)CCC(O)=O
InChI:   InChI=1/C11H14O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.50852  SlogP: 2.02079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588544  Sterimol/B1: 2.20984  Sterimol/B2: 2.89661  Sterimol/B3: 3.02681
  Sterimol/B4: 6.15482  Sterimol/L: 14.1103 
 
 Surface and Volume Properties
  Accessible surface: 418.677  Positive charged surface: 290.131  Negative charged surface: 128.546  Volume: 194.75
  Hydrophobic surface: 315.815  Hydrophilic surface: 102.862
 
 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


MMs00128258
ASINEX-ZINC00402356