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NCID-ZINC01630027

 MMsINC code: MMs02275349
Type: Neutral
Formula: C13H20O4
SMILES:   O=C1CCCCC1(C(CC(OCC)=O)C)C=O
InChI:   InChI=1/C13H20O4/c1-3-17-12(16)8-10(2)13(9-14)7-5-4-6-11(13)15/h9-10H,3-8H2,1-2H3/t10-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -1.86929  SlogP: 1.9041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0999958  Sterimol/B1: 2.95734  Sterimol/B2: 3.36857  Sterimol/B3: 4.41445
  Sterimol/B4: 4.57379  Sterimol/L: 14.9539 
 
 Surface and Volume Properties
  Accessible surface: 460.567  Positive charged surface: 319.386  Negative charged surface: 141.181  Volume: 237
  Hydrophobic surface: 329.432  Hydrophilic surface: 131.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.