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COMGENEX-ZINC06775470

 MMsINC code: MMs01207633
Type: Neutral
Formula: C17H20N2O4
SMILES:   OC(=O)CC(C1CCCCC1)c1c2cc([N+](=O)[O-])ccc2[nH]c1
InChI:   InChI=1/C17H20N2O4/c20-17(21)9-13(11-4-2-1-3-5-11)15-10-18-16-7-6-12(19(22)23)8-14(15)16/h6-8,10-11,13,18H,1-5,9H2,(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -5.36708  SlogP: 4.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230643  Sterimol/B1: 3.53669  Sterimol/B2: 4.54121  Sterimol/B3: 5.29565
  Sterimol/B4: 7.45051  Sterimol/L: 13.6921 
 
 Surface and Volume Properties
  Accessible surface: 532.978  Positive charged surface: 318.224  Negative charged surface: 214.253  Volume: 293
  Hydrophobic surface: 327.207  Hydrophilic surface: 205.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01207634
COMGENEX-ZINC06775470