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NCID-ZINC04683453

 MMsINC code: MMs02393048
Type: Neutral
Formula: C15H27NO6
SMILES:   O(C(=O)CCN(CCC(OCC)=O)CCC(OCC)=O)CC
InChI:   InChI=1/C15H27NO6/c1-4-20-13(17)7-10-16(11-8-14(18)21-5-2)12-9-15(19)22-6-3/h4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.382 g/mol  logS: -1.34033  SlogP: 1.148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0487153  Sterimol/B1: 2.42264  Sterimol/B2: 2.58585  Sterimol/B3: 3.69877
  Sterimol/B4: 13.395  Sterimol/L: 17.5049 
 
 Surface and Volume Properties
  Accessible surface: 668.363  Positive charged surface: 498.518  Negative charged surface: 169.846  Volume: 320.375
  Hydrophobic surface: 476.372  Hydrophilic surface: 191.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02393049
NCID-ZINC04683453