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CHEMBLOCK-ZINC05220248

 MMsINC code: MMs00580805
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)CCC\C=C/CCCC(O)=O
InChI:   InChI=1/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-2H,3-8H2,(H,11,12)(H,13,14)/b2-1-

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Potential Energy
Epot(MMFF94)=12.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.27306  SlogP: 2.0524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416928  Sterimol/B1: 3.08692  Sterimol/B2: 3.20271  Sterimol/B3: 3.66075
  Sterimol/B4: 4.0893  Sterimol/L: 15.712 
 
 Surface and Volume Properties
  Accessible surface: 443.581  Positive charged surface: 298.829  Negative charged surface: 144.752  Volume: 197.5
  Hydrophobic surface: 223.745  Hydrophilic surface: 219.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00580806
CHEMBLOCK-ZINC05220248