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NCID-ZINC01666532

 MMsINC code: MMs02302729
Type: Neutral
Formula: C21H22N2O7
SMILES:   O(C(=O)C(C(=O)C)(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O
-])cc1)C
InChI:   InChI=1/C21H22N2O7/c1-15(24)21(20(25)30-2,13-11-16-3-7-18(8-4-16)22(26)27)14-12-17-5-9-19(10-6-17)23(28)29/h3-10H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.414 g/mol  logS: -6.2381  SlogP: 3.81674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130703  Sterimol/B1: 2.31553  Sterimol/B2: 2.65842  Sterimol/B3: 6.98862
  Sterimol/B4: 7.92925  Sterimol/L: 19.0039 
 
 Surface and Volume Properties
  Accessible surface: 658.261  Positive charged surface: 306.12  Negative charged surface: 352.141  Volume: 375.5
  Hydrophobic surface: 453.906  Hydrophilic surface: 204.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.