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MAYBRIDGE-ZINC02383421

 MMsINC code: MMs02159516
Type: Neutral
Formula: C11H12O3
SMILES:   o1c(ccc1C(O)=O)C#CCCCC
InChI:   InChI=1/C11H12O3/c1-2-3-4-5-6-9-7-8-10(14-9)11(12)13/h7-8H,2-4H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.214 g/mol  logS: -4.02704  SlogP: 2.51951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158638  Sterimol/B1: 2.3752  Sterimol/B2: 2.37566  Sterimol/B3: 3.22025
  Sterimol/B4: 5.56333  Sterimol/L: 15.4357 
 
 Surface and Volume Properties
  Accessible surface: 446.703  Positive charged surface: 272.656  Negative charged surface: 174.047  Volume: 197.75
  Hydrophobic surface: 293.903  Hydrophilic surface: 152.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02159517
MAYBRIDGE-ZINC02383421