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IBS-ZINC04311701

MMsINC code: MMs01884022

Type: Neutral
Formula: C23H19NO6
SMILES:   O1c2c(cccc2)C(=O)CC1c1cc(COc2ccc([N+](=O)[O-])cc2)c(OC)cc1
InChI:   InChI=1/C23H19NO6/c1-28-21-11-6-15(23-13-20(25)19-4-2-3-5-22(19)30-23)12-16(21)14-29-18-9-7-17(8-10-18)24(26)27/h2-12,23H,13-14H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.406 g/mol  logS: -6.19772  SlogP: 5.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468664  Sterimol/B1: 2.13805  Sterimol/B2: 4.01411  Sterimol/B3: 4.23482
  Sterimol/B4: 10.7245  Sterimol/L: 19.851 
 
 Surface and Volume Properties
  Accessible surface: 678.508  Positive charged surface: 377.694  Negative charged surface: 300.814  Volume: 366.625
  Hydrophobic surface: 544.02  Hydrophilic surface: 134.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.