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NCID-ZINC01630043

 MMsINC code: MMs02275363
Type: Neutral
Formula: C14H22O5
SMILES:   O=C1CCCCC1(CCC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C14H22O5/c1-3-18-12(16)8-10-14(13(17)19-4-2)9-6-5-7-11(14)15/h3-10H2,1-2H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.325 g/mol  logS: -2.0569  SlogP: 2.0223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13268  Sterimol/B1: 2.97208  Sterimol/B2: 3.77809  Sterimol/B3: 4.00624
  Sterimol/B4: 7.9873  Sterimol/L: 13.7804 
 
 Surface and Volume Properties
  Accessible surface: 522.605  Positive charged surface: 371.064  Negative charged surface: 151.54  Volume: 266.25
  Hydrophobic surface: 388.334  Hydrophilic surface: 134.271
 
 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.