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AURORAFEINCHEMIE-ZINC05163132

 MMsINC code: MMs00472531
Type: Ionized
Formula: C15H25N2O3-
SMILES:   O=C([O-])C(NC(=O)NCCC=1CCCCC=1)CC(C)C
InChI:   InChI=1/C15H26N2O3/c1-11(2)10-13(14(18)19)17-15(20)16-9-8-12-6-4-3-5-7-12/h6,11,13H,3-5,7-10H2,1-2H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.48908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -3.38739  SlogP: 1.3407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526562  Sterimol/B1: 2.50602  Sterimol/B2: 2.52076  Sterimol/B3: 4.62122
  Sterimol/B4: 7.37898  Sterimol/L: 16.0753 
 
 Surface and Volume Properties
  Accessible surface: 570.068  Positive charged surface: 402.172  Negative charged surface: 167.896  Volume: 292
  Hydrophobic surface: 387.012  Hydrophilic surface: 183.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00472530
AURORAFEINCHEMIE-ZINC05163132