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ASINEX-ZINC00129386

 MMsINC code: MMs00079923
Type: Neutral
Formula: C11H14O3
SMILES:   O(CC)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C11H14O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-4,6-7H,2,5,8H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.67526  SlogP: 2.10247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455303  Sterimol/B1: 2.70714  Sterimol/B2: 3.1439  Sterimol/B3: 3.33498
  Sterimol/B4: 4.26476  Sterimol/L: 15.1481 
 
 Surface and Volume Properties
  Accessible surface: 428.438  Positive charged surface: 276.821  Negative charged surface: 151.617  Volume: 196
  Hydrophobic surface: 299.29  Hydrophilic surface: 129.148
 
 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


MMs00079924
ASINEX-ZINC00129386