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ENAMINE-ZINC03498092

 MMsINC code: MMs01475081
Type: Neutral
Formula: C21H22N2O7
SMILES:   O(C)c1cc(C(OCC(=O)NC2CCCc3c2cccc3)=O)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C21H22N2O7/c1-28-18-10-15(17(23(26)27)11-19(18)29-2)21(25)30-12-20(24)22-16-9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,10-11,16H,5,7,9,12H2,1-2H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.414 g/mol  logS: -5.49893  SlogP: 3.05807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564031  Sterimol/B1: 2.34089  Sterimol/B2: 2.47996  Sterimol/B3: 5.65156
  Sterimol/B4: 8.45814  Sterimol/L: 19.5251 
 
 Surface and Volume Properties
  Accessible surface: 690.836  Positive charged surface: 455.201  Negative charged surface: 235.634  Volume: 372.625
  Hydrophobic surface: 534.78  Hydrophilic surface: 156.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.