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MAYBRIDGE-ZINC00119362

 MMsINC code: MMs02134959
Type: Neutral
Formula: C18H22N2O5
SMILES:   O(CC(O)CNCc1ccc(OC)cc1)c1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C18H22N2O5/c1-13-3-8-18(17(9-13)20(22)23)25-12-15(21)11-19-10-14-4-6-16(24-2)7-5-14/h3-9,15,19,21H,10-12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.383 g/mol  logS: -4.08209  SlogP: 2.70772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308278  Sterimol/B1: 3.09475  Sterimol/B2: 3.18819  Sterimol/B3: 4.31267
  Sterimol/B4: 6.05932  Sterimol/L: 21.478 
 
 Surface and Volume Properties
  Accessible surface: 643.625  Positive charged surface: 408.16  Negative charged surface: 235.465  Volume: 329.5
  Hydrophobic surface: 497.676  Hydrophilic surface: 145.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02134960
MAYBRIDGE-ZINC00119362