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NCID-ZINC01605758

 MMsINC code: MMs02257936
Type: Ionized
Formula: C9H19N2O3+
SMILES:   O(C(=O)CNC(=O)C([NH3+])C(CC)C)C
InChI:   InChI=1/C9H18N2O3/c1-4-6(2)8(10)9(13)11-5-7(12)14-3/h6,8H,4-5,10H2,1-3H3,(H,11,13)/p+1/t6-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.262 g/mol  logS: -1.08422  SlogP: -1.0678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0564691  Sterimol/B1: 2.4724  Sterimol/B2: 2.9577  Sterimol/B3: 3.12964
  Sterimol/B4: 5.78794  Sterimol/L: 14.9813 
 
 Surface and Volume Properties
  Accessible surface: 444.975  Positive charged surface: 347.205  Negative charged surface: 97.7699  Volume: 210.875
  Hydrophobic surface: 266.107  Hydrophilic surface: 178.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02257935
NCID-ZINC01605758