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NCID-ZINC05201708

 MMsINC code: MMs02447656
Type: Neutral
Formula: C13H20O4
SMILES:   O=C1CCCCC1(CCC(=O)C)C(OCC)=O
InChI:   InChI=1/C13H20O4/c1-3-17-12(16)13(9-7-10(2)14)8-5-4-6-11(13)15/h3-9H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -1.66023  SlogP: 2.0482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187281  Sterimol/B1: 2.87657  Sterimol/B2: 3.59788  Sterimol/B3: 4.1598
  Sterimol/B4: 7.66879  Sterimol/L: 12.0406 
 
 Surface and Volume Properties
  Accessible surface: 463.128  Positive charged surface: 312.875  Negative charged surface: 150.253  Volume: 240.5
  Hydrophobic surface: 354.35  Hydrophilic surface: 108.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.