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ENAMINE-ZINC06839542

 MMsINC code: MMs01702224
Type: Neutral
Formula: C17H23N3O5
SMILES:   O(C(=O)C1CCN(CC1)CC(=O)Nc1cc([N+](=O)[O-])ccc1C)CC
InChI:   InChI=1/C17H23N3O5/c1-3-25-17(22)13-6-8-19(9-7-13)11-16(21)18-15-10-14(20(23)24)5-4-12(15)2/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.387 g/mol  logS: -3.4798  SlogP: 2.11682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242008  Sterimol/B1: 2.93091  Sterimol/B2: 3.41933  Sterimol/B3: 4.24915
  Sterimol/B4: 7.14811  Sterimol/L: 18.3102 
 
 Surface and Volume Properties
  Accessible surface: 623.499  Positive charged surface: 402.775  Negative charged surface: 220.725  Volume: 326.5
  Hydrophobic surface: 454.59  Hydrophilic surface: 168.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01702225
ENAMINE-ZINC06839542