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PUBCHEM-ZINC01473270

 MMsINC code: MMs02811335
Type: Neutral
Formula: C18H28N2O5
SMILES:   O(CC(O)CN1C(CC(O)CC1(C)C)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H28N2O5/c1-17(2)9-14(21)10-18(3,4)19(17)11-15(22)12-25-16-7-5-13(6-8-16)20(23)24/h5-8,14-15,21-22H,9-12H2,1-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=263.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.431 g/mol  logS: -3.57952  SlogP: 2.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609057  Sterimol/B1: 2.37171  Sterimol/B2: 2.84949  Sterimol/B3: 4.90627
  Sterimol/B4: 6.37645  Sterimol/L: 18.582 
 
 Surface and Volume Properties
  Accessible surface: 582.37  Positive charged surface: 347.147  Negative charged surface: 235.223  Volume: 335.875
  Hydrophobic surface: 362.033  Hydrophilic surface: 220.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02811336
PUBCHEM-ZINC01473270