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ASINEX-ZINC04891314

 MMsINC code: MMs00395874
Type: Neutral
Formula: C12H25NO2
SMILES:   O(CC(O)CN1CCCC1C)CCCC
InChI:   InChI=1/C12H25NO2/c1-3-4-8-15-10-12(14)9-13-7-5-6-11(13)2/h11-12,14H,3-10H2,1-2H3/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.337 g/mol  logS: -1.35232  SlogP: 1.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405057  Sterimol/B1: 3.09691  Sterimol/B2: 3.30918  Sterimol/B3: 3.61063
  Sterimol/B4: 4.52519  Sterimol/L: 16.6892 
 
 Surface and Volume Properties
  Accessible surface: 503.355  Positive charged surface: 408.031  Negative charged surface: 95.324  Volume: 243.875
  Hydrophobic surface: 414.119  Hydrophilic surface: 89.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00395875
ASINEX-ZINC04891314