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ASINEX-ZINC04938434

 MMsINC code: MMs00406301
Type: Neutral
Formula: C14H14O3
SMILES:   O(C)c1c2c(cccc2)c(cc1)CCC(O)=O
InChI:   InChI=1/C14H14O3/c1-17-13-8-6-10(7-9-14(15)16)11-4-2-3-5-12(11)13/h2-6,8H,7,9H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.263 g/mol  logS: -3.22593  SlogP: 2.86557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539628  Sterimol/B1: 2.5151  Sterimol/B2: 2.7613  Sterimol/B3: 3.14952
  Sterimol/B4: 7.21461  Sterimol/L: 14.1626 
 
 Surface and Volume Properties
  Accessible surface: 452.079  Positive charged surface: 281.755  Negative charged surface: 159.515  Volume: 224.875
  Hydrophobic surface: 349.795  Hydrophilic surface: 102.284
 
 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


MMs00406302
ASINEX-ZINC04938434