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NANOSIN-ZINC04256772

 MMsINC code: MMs02204943
Type: Neutral
Formula: C27H36N2O6
SMILES:   O(C(C)(C)C)c1ccc(cc1)CC(NC(=O)CNC(OCc1ccccc1)=O)C(OC(C)(C)C)
=O
InChI:   InChI=1/C27H36N2O6/c1-26(2,3)34-21-14-12-19(13-15-21)16-22(24(31)35-27(4,5)6)29-23(30)17-28-25(32)33-18-20-10-8-7-9-11-20/h7-15,22H,16-18H2,1-6H3,(H,28,32)(H,29,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.593 g/mol  logS: -6.03158  SlogP: 4.42567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779555  Sterimol/B1: 2.38526  Sterimol/B2: 3.7058  Sterimol/B3: 5.86292
  Sterimol/B4: 13.0796  Sterimol/L: 19.7718 
 
 Surface and Volume Properties
  Accessible surface: 863.691  Positive charged surface: 556.255  Negative charged surface: 307.436  Volume: 481.875
  Hydrophobic surface: 635.486  Hydrophilic surface: 228.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.