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PUBCHEM-ZINC04700687

 MMsINC code: MMs03160199
Type: Neutral
Formula: C18H25N3O6
SMILES:   O(C(=O)C(NC(=O)CCCC(=O)Nc1cc([N+](=O)[O-])ccc1)CC(C)C)C
InChI:   InChI=1/C18H25N3O6/c1-12(2)10-15(18(24)27-3)20-17(23)9-5-8-16(22)19-13-6-4-7-14(11-13)21(25)26/h4,6-7,11-12,15H,5,8-10H2,1-3H3,(H,19,22)(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.413 g/mol  logS: -4.48297  SlogP: 2.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512258  Sterimol/B1: 2.99377  Sterimol/B2: 3.1637  Sterimol/B3: 5.46364
  Sterimol/B4: 7.95076  Sterimol/L: 20.7723 
 
 Surface and Volume Properties
  Accessible surface: 691.319  Positive charged surface: 438.831  Negative charged surface: 252.489  Volume: 355.875
  Hydrophobic surface: 463.244  Hydrophilic surface: 228.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.