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PUBCHEM-ZINC06381035

 MMsINC code: MMs03695239
Type: Neutral
Formula: C12H20O3
SMILES:   O1C(C\C=C/C(O)CCCC1=O)CCC
InChI:   InChI=1/C12H20O3/c1-2-5-11-8-3-6-10(13)7-4-9-12(14)15-11/h3,6,10-11,13H,2,4-5,7-9H2,1H3/b6-3-/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -1.66241  SlogP: 2.1894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217834  Sterimol/B1: 3.21934  Sterimol/B2: 4.03364  Sterimol/B3: 4.15633
  Sterimol/B4: 4.31714  Sterimol/L: 11.5371 
 
 Surface and Volume Properties
  Accessible surface: 415.964  Positive charged surface: 295.626  Negative charged surface: 120.337  Volume: 219
  Hydrophobic surface: 299.818  Hydrophilic surface: 116.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.