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ENAMINE-ZINC06789977

 MMsINC code: MMs01699196
Type: Neutral
Formula: C20H22N2O5
SMILES:   O1CCCOc2c1cc(cc2)C(NC(=O)c1cc([N+](=O)[O-])ccc1)C(C)C
InChI:   InChI=1/C20H22N2O5/c1-13(2)19(14-7-8-17-18(12-14)27-10-4-9-26-17)21-20(23)15-5-3-6-16(11-15)22(24)25/h3,5-8,11-13,19H,4,9-10H2,1-2H3,(H,21,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -5.27126  SlogP: 3.9787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111987  Sterimol/B1: 2.42029  Sterimol/B2: 3.52243  Sterimol/B3: 5.8555
  Sterimol/B4: 6.80106  Sterimol/L: 18.0063 
 
 Surface and Volume Properties
  Accessible surface: 612.951  Positive charged surface: 358.915  Negative charged surface: 254.036  Volume: 344.25
  Hydrophobic surface: 444.993  Hydrophilic surface: 167.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.