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PUBCHEM-ZINC05962742

 MMsINC code: MMs03463007
Type: Neutral
Formula: C14H23N3O6
SMILES:   O(C(=O)\C=C/C(=O)NCC(NC(=O)C(N)CC(C)C)C(O)=O)C
InChI:   InChI=1/C14H23N3O6/c1-8(2)6-9(15)13(20)17-10(14(21)22)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/b5-4-/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=77.6007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.353 g/mol  logS: -2.09629  SlogP: -1.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715238  Sterimol/B1: 2.40682  Sterimol/B2: 3.85575  Sterimol/B3: 5.69853
  Sterimol/B4: 7.223  Sterimol/L: 18.3413 
 
 Surface and Volume Properties
  Accessible surface: 609.481  Positive charged surface: 427.208  Negative charged surface: 182.273  Volume: 308.25
  Hydrophobic surface: 338.922  Hydrophilic surface: 270.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.