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PUBCHEM-ZINC06273442

 MMsINC code: MMs03652223
Type: Ionized
Formula: C14H27N2O3-
SMILES:   O=C([O-])C(NC(=O)NC(CCCCC)C)C(CC)C
InChI:   InChI=1/C14H28N2O3/c1-5-7-8-9-11(4)15-14(19)16-12(13(17)18)10(3)6-2/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)/p-1/t10-,11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.40412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.381 g/mol  logS: -3.50844  SlogP: 1.419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101521  Sterimol/B1: 2.51911  Sterimol/B2: 3.53449  Sterimol/B3: 3.82949
  Sterimol/B4: 9.47088  Sterimol/L: 13.7012 
 
 Surface and Volume Properties
  Accessible surface: 562.403  Positive charged surface: 394.399  Negative charged surface: 168.004  Volume: 293.375
  Hydrophobic surface: 368.003  Hydrophilic surface: 194.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03652222
PUBCHEM-ZINC06273442