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IFLAB-ZINC04568602

 MMsINC code: MMs02059182
Type: Neutral
Formula: C20H21N3O6
SMILES:   O1CCN(CC1)C(CNC(=O)c1cc([N+](=O)[O-])ccc1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H21N3O6/c24-20(15-2-1-3-16(10-15)23(25)26)21-12-17(22-6-8-27-9-7-22)14-4-5-18-19(11-14)29-13-28-18/h1-5,10-11,17H,6-9,12-13H2,(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.403 g/mol  logS: -4.23361  SlogP: 2.2223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080514  Sterimol/B1: 2.25202  Sterimol/B2: 5.47286  Sterimol/B3: 5.79515
  Sterimol/B4: 7.33026  Sterimol/L: 17.376 
 
 Surface and Volume Properties
  Accessible surface: 633.676  Positive charged surface: 398.099  Negative charged surface: 235.576  Volume: 357.25
  Hydrophobic surface: 443.219  Hydrophilic surface: 190.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02059183
IFLAB-ZINC04568602