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NANOSIN-ZINC04258065

 MMsINC code: MMs02205648
Type: Ionized
Formula: C24H40N3O8+
SMILES:   O1CCN(CCOCCOCC[NH+](CCOCC1)Cc1ccc([N+](=O)[O-])cc1)C(OC(C)(C
)C)=O
InChI:   InChI=1/C24H39N3O8/c1-24(2,3)35-23(28)26-10-14-33-18-16-31-12-8-25(9-13-32-17-19-34-15-11-26)20-21-4-6-22(7-5-21)27(29)30/h4-7H,8-20H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.597 g/mol  logS: -3.8666  SlogP: 1.5632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162867  Sterimol/B1: 4.57668  Sterimol/B2: 4.9645  Sterimol/B3: 5.45286
  Sterimol/B4: 6.46762  Sterimol/L: 19.9906 
 
 Surface and Volume Properties
  Accessible surface: 771.296  Positive charged surface: 561.797  Negative charged surface: 209.499  Volume: 491.625
  Hydrophobic surface: 592.186  Hydrophilic surface: 179.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02205647
NANOSIN-ZINC04258065