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NANOSIN-ZINC04753792

 MMsINC code: MMs02212137
Type: Neutral
Formula: C24H27NO6
SMILES:   O1CC(COC1c1ccc(OC(=O)\C=C\c2ccc([N+](=O)[O-])cc2)cc1)CCCCC
InChI:   InChI=1/C24H27NO6/c1-2-3-4-5-19-16-29-24(30-17-19)20-9-13-22(14-10-20)31-23(26)15-8-18-6-11-21(12-7-18)25(27)28/h6-15,19,24H,2-5,16-17H2,1H3/b15-8+/t19-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -7.54782  SlogP: 5.551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285616  Sterimol/B1: 2.28345  Sterimol/B2: 3.44676  Sterimol/B3: 4.10867
  Sterimol/B4: 9.83762  Sterimol/L: 22.3448 
 
 Surface and Volume Properties
  Accessible surface: 757.709  Positive charged surface: 454.388  Negative charged surface: 303.321  Volume: 406.75
  Hydrophobic surface: 605.443  Hydrophilic surface: 152.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.