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NANOSIN-ZINC04258791

 MMsINC code: MMs02205913
Type: Neutral
Formula: C27H33NO4
SMILES:   O(CCNC(=O)c1cc(OC)cc(OC)c1)c1ccc(cc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C27H33NO4/c1-30-24-12-21(13-25(14-24)31-2)26(29)28-7-8-32-23-5-3-22(4-6-23)27-15-18-9-19(16-27)11-20(10-18)17-27/h3-6,12-14,18-20H,7-11,15-17H2,1-2H3,(H,28,29)/t18-,19+,20-,27-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.564 g/mol  logS: -8.28127  SlogP: 4.9804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338996  Sterimol/B1: 3.38561  Sterimol/B2: 4.11073  Sterimol/B3: 5.11002
  Sterimol/B4: 6.37983  Sterimol/L: 22.4851 
 
 Surface and Volume Properties
  Accessible surface: 751.384  Positive charged surface: 571.151  Negative charged surface: 180.232  Volume: 431.75
  Hydrophobic surface: 684.869  Hydrophilic surface: 66.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.