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NCID-ZINC05831122

 MMsINC code: MMs02503671
Type: Neutral
Formula: C20H26N2O6
SMILES:   O(C(=O)C1CC=CC(NC(OC(C)(C)C)=O)C1([N+](=O)[O-])c1ccccc1)CC
InChI:   InChI=1/C20H26N2O6/c1-5-27-17(23)15-12-9-13-16(21-18(24)28-19(2,3)4)20(15,22(25)26)14-10-7-6-8-11-14/h6-11,13,15-16H,5,12H2,1-4H3,(H,21,24)/t15-,16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.436 g/mol  logS: -4.37861  SlogP: 3.5026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.341367  Sterimol/B1: 2.0301  Sterimol/B2: 2.61491  Sterimol/B3: 7.26347
  Sterimol/B4: 8.89724  Sterimol/L: 13.1464 
 
 Surface and Volume Properties
  Accessible surface: 600.813  Positive charged surface: 368.954  Negative charged surface: 231.859  Volume: 363.75
  Hydrophobic surface: 429.596  Hydrophilic surface: 171.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.