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PUBCHEM-ZINC02573109

 MMsINC code: MMs02903280
Type: Neutral
Formula: C19H30N2O4
SMILES:   O(CC(O)CNC(C)(C)C)c1ccc(cc1[N+](=O)[O-])C1CCCCC1
InChI:   InChI=1/C19H30N2O4/c1-19(2,3)20-12-16(22)13-25-18-10-9-15(11-17(18)21(23)24)14-7-5-4-6-8-14/h9-11,14,16,20,22H,4-8,12-13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.459 g/mol  logS: -5.7195  SlogP: 3.7703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427478  Sterimol/B1: 2.41102  Sterimol/B2: 2.74078  Sterimol/B3: 4.90558
  Sterimol/B4: 7.77933  Sterimol/L: 19.4783 
 
 Surface and Volume Properties
  Accessible surface: 646.725  Positive charged surface: 432.991  Negative charged surface: 213.734  Volume: 351
  Hydrophobic surface: 461.419  Hydrophilic surface: 185.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02903281
PUBCHEM-ZINC02573109