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PUBCHEM-ZINC01532226

MMsINC code: MMs02813533

Type: Ionized
Formula: C14H25N2O4-
SMILES:   O=C(NC(CC(C)C)C(=O)[O-])C(NC(=O)C)CC(C)C
InChI:   InChI=1/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/p-1/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.8691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -3.31817  SlogP: -0.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132821  Sterimol/B1: 2.6034  Sterimol/B2: 3.58424  Sterimol/B3: 4.4941
  Sterimol/B4: 8.66731  Sterimol/L: 13.2345 
 
 Surface and Volume Properties
  Accessible surface: 551.725  Positive charged surface: 355.899  Negative charged surface: 195.827  Volume: 293.375
  Hydrophobic surface: 344.347  Hydrophilic surface: 207.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02813532
PUBCHEM-ZINC01532226