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CHEMBRIDGE-ZINC01926598

 MMsINC code: MMs00700158
Type: Neutral
Formula: C11H20N2O3
SMILES:   O=C1NCCN(CC(C)(C)C)C1CC(O)=O
InChI:   InChI=1/C11H20N2O3/c1-11(2,3)7-13-5-4-12-10(16)8(13)6-9(14)15/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.292 g/mol  logS: -0.62012  SlogP: 0.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268309  Sterimol/B1: 2.82667  Sterimol/B2: 3.37696  Sterimol/B3: 4.14562
  Sterimol/B4: 6.52014  Sterimol/L: 11.1581 
 
 Surface and Volume Properties
  Accessible surface: 412.396  Positive charged surface: 297.554  Negative charged surface: 114.842  Volume: 222.5
  Hydrophobic surface: 234.97  Hydrophilic surface: 177.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.