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NCID-ZINC01696893

 MMsINC code: MMs02327586
Type: Neutral
Formula: C13H22O3
SMILES:   O(C(=O)CC(O)\C(=C/CCC)\CC)CC=C
InChI:   InChI=1/C13H22O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h5,8,12,14H,2,4,6-7,9-10H2,1,3H3/b11-8-/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.316 g/mol  logS: -2.56356  SlogP: 2.6031  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112442  Sterimol/B1: 2.09503  Sterimol/B2: 3.23679  Sterimol/B3: 4.21684
  Sterimol/B4: 8.81102  Sterimol/L: 13.8139 
 
 Surface and Volume Properties
  Accessible surface: 506.503  Positive charged surface: 334.399  Negative charged surface: 172.103  Volume: 247.75
  Hydrophobic surface: 319.278  Hydrophilic surface: 187.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.