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ENAMINE-ZINC03498434

 MMsINC code: MMs01475402
Type: Neutral
Formula: C21H18N2O7
SMILES:   O(C)c1cc(C(OCC(=O)Nc2cc3c(cc2)cccc3)=O)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C21H18N2O7/c1-28-18-10-16(17(23(26)27)11-19(18)29-2)21(25)30-12-20(24)22-15-8-7-13-5-3-4-6-14(13)9-15/h3-11H,12H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.382 g/mol  logS: -6.53191  SlogP: 3.5607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013155  Sterimol/B1: 2.57096  Sterimol/B2: 2.67589  Sterimol/B3: 2.96382
  Sterimol/B4: 8.59264  Sterimol/L: 20.2175 
 
 Surface and Volume Properties
  Accessible surface: 680.823  Positive charged surface: 414.038  Negative charged surface: 255.971  Volume: 362.625
  Hydrophobic surface: 519.25  Hydrophilic surface: 161.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.