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ASINEX-ZINC01236602

 MMsINC code: MMs00233721
Type: Neutral
Formula: C10H18N2O3
SMILES:   O=C1NCCN(CC(C)C)C1CC(O)=O
InChI:   InChI=1/C10H18N2O3/c1-7(2)6-12-4-3-11-10(15)8(12)5-9(13)14/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.265 g/mol  logS: -0.41835  SlogP: -0.0825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267126  Sterimol/B1: 3.06687  Sterimol/B2: 3.99734  Sterimol/B3: 4.3034
  Sterimol/B4: 5.55954  Sterimol/L: 11.185 
 
 Surface and Volume Properties
  Accessible surface: 405.248  Positive charged surface: 299.325  Negative charged surface: 105.923  Volume: 209
  Hydrophobic surface: 237.231  Hydrophilic surface: 168.017
 
 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.