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PUBCHEM-ZINC02679922

 MMsINC code: MMs02909500
Type: Neutral
Formula: C17H28N2O4
SMILES:   O(CC(O)CNC(CC(C)(C)C)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H28N2O4/c1-16(2,3)12-17(4,5)18-10-14(20)11-23-15-8-6-13(7-9-15)19(21)22/h6-9,14,18,20H,10-12H2,1-5H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.421 g/mol  logS: -4.51895  SlogP: 3.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517979  Sterimol/B1: 2.49306  Sterimol/B2: 3.19751  Sterimol/B3: 4.15215
  Sterimol/B4: 6.28452  Sterimol/L: 18.9794 
 
 Surface and Volume Properties
  Accessible surface: 588.942  Positive charged surface: 350.947  Negative charged surface: 237.995  Volume: 323.375
  Hydrophobic surface: 387.52  Hydrophilic surface: 201.422
 
 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


MMs02909501
PUBCHEM-ZINC02679922