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PUBCHEM-ZINC05633360

 MMsINC code: MMs03330473
Type: Ionized
Formula: C14H24N3O4-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])CNC(=O)NC1CCCCC1
InChI:   InChI=1/C14H25N3O4/c1-9(2)12(13(19)20)17-11(18)8-15-14(21)16-10-6-4-3-5-7-10/h9-10,12H,3-8H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.17207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -2.23508  SlogP: -0.491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0561914  Sterimol/B1: 2.5353  Sterimol/B2: 2.97481  Sterimol/B3: 4.58835
  Sterimol/B4: 5.1148  Sterimol/L: 17.8453 
 
 Surface and Volume Properties
  Accessible surface: 574.009  Positive charged surface: 402.994  Negative charged surface: 171.015  Volume: 292.375
  Hydrophobic surface: 362.205  Hydrophilic surface: 211.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03330472
PUBCHEM-ZINC05633360