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NCID-ZINC01583966

 MMsINC code: MMs02240742
Type: Neutral
Formula: C10H18O4
SMILES:   O(C(C(CC)COC=O)CCC)C=O
InChI:   InChI=1/C10H18O4/c1-3-5-10(14-8-12)9(4-2)6-13-7-11/h7-10H,3-6H2,1-2H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -2.1624  SlogP: 1.5273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11956  Sterimol/B1: 2.50455  Sterimol/B2: 3.90628  Sterimol/B3: 4.20996
  Sterimol/B4: 5.30955  Sterimol/L: 13.7188 
 
 Surface and Volume Properties
  Accessible surface: 430.265  Positive charged surface: 290.695  Negative charged surface: 139.57  Volume: 206.625
  Hydrophobic surface: 250.151  Hydrophilic surface: 180.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.