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ASINEX-ZINC04992756

 MMsINC code: MMs00424931
Type: Neutral
Formula: C8H14O4
SMILES:   O1CCCCC1COCC(O)=O
InChI:   InChI=1/C8H14O4/c9-8(10)6-11-5-7-3-1-2-4-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.62581  SlogP: 0.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600955  Sterimol/B1: 2.55012  Sterimol/B2: 3.01517  Sterimol/B3: 3.35124
  Sterimol/B4: 4.60857  Sterimol/L: 13.0302 
 
 Surface and Volume Properties
  Accessible surface: 388.975  Positive charged surface: 299.824  Negative charged surface: 89.1509  Volume: 165.75
  Hydrophobic surface: 269.923  Hydrophilic surface: 119.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00424932
ASINEX-ZINC04992756