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PUBCHEM-ZINC03626240

 MMsINC code: MMs03025923
Type: Neutral
Formula: C19H27N3O7
SMILES:   O1c2cc(C(N(CC(OC)OC)C)C(=O)NC3CCCC3)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C19H27N3O7/c1-21(10-17(26-2)27-3)18(19(23)20-12-6-4-5-7-12)13-8-15-16(29-11-28-15)9-14(13)22(24)25/h8-9,12,17-18H,4-7,10-11H2,1-3H3,(H,20,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.439 g/mol  logS: -3.29616  SlogP: 2.0696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.390771  Sterimol/B1: 3.51151  Sterimol/B2: 3.63997  Sterimol/B3: 6.42346
  Sterimol/B4: 8.81534  Sterimol/L: 13.2149 
 
 Surface and Volume Properties
  Accessible surface: 642.077  Positive charged surface: 484.167  Negative charged surface: 157.91  Volume: 372
  Hydrophobic surface: 503.698  Hydrophilic surface: 138.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.