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NCID-ZINC01581861

 MMsINC code: MMs02239092
Type: Ionized
Formula: C12H23N2O3+
SMILES:   O(C(=O)C1N(CCC1[NH2+]C(C)(C)C)C(=O)C)C
InChI:   InChI=1/C12H22N2O3/c1-8(15)14-7-6-9(13-12(2,3)4)10(14)11(16)17-5/h9-10,13H,6-7H2,1-5H3/p+1/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.327 g/mol  logS: -1.14744  SlogP: -0.4893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133614  Sterimol/B1: 3.14417  Sterimol/B2: 3.18931  Sterimol/B3: 3.45775
  Sterimol/B4: 6.93651  Sterimol/L: 13.2744 
 
 Surface and Volume Properties
  Accessible surface: 474.057  Positive charged surface: 348.056  Negative charged surface: 126.001  Volume: 253
  Hydrophobic surface: 354.225  Hydrophilic surface: 119.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02239091
NCID-ZINC01581861