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PUBCHEM-ZINC02914608

 MMsINC code: MMs02958616
Type: Neutral
Formula: C21H23N3O7
SMILES:   O(C)c1cc(\C=C(/NC(=O)c2ccccc2)\C(=O)NCCCO)c([N+](=O)[O-])cc1
OC
InChI:   InChI=1/C21H23N3O7/c1-30-18-12-15(17(24(28)29)13-19(18)31-2)11-16(21(27)22-9-6-10-25)23-20(26)14-7-4-3-5-8-14/h3-5,7-8,11-13,25H,6,9-10H2,1-2H3,(H,22,27)(H,23,26)/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.429 g/mol  logS: -4.93307  SlogP: 1.8815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555041  Sterimol/B1: 2.42065  Sterimol/B2: 5.15231  Sterimol/B3: 5.28785
  Sterimol/B4: 8.63565  Sterimol/L: 19.0999 
 
 Surface and Volume Properties
  Accessible surface: 677.096  Positive charged surface: 439.734  Negative charged surface: 237.362  Volume: 384
  Hydrophobic surface: 474.002  Hydrophilic surface: 203.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.