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NCID-ZINC05808406

 MMsINC code: MMs02498459
Type: Neutral
Formula: C27H33NO7
SMILES:   O1C2C(NC(OC(C)(C)C)=O)C(CC2(OCc2ccccc2)OCc2ccccc2)C1OC(=O)C
InChI:   InChI=1/C27H33NO7/c1-18(29)33-24-21-15-27(31-16-19-11-7-5-8-12-19,32-17-20-13-9-6-10-14-20)23(34-24)22(21)28-25(30)35-26(2,3)4/h5-14,21-24H,15-17H2,1-4H3,(H,28,30)/t21-,22-,23-,24+/m1/s1

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Potential Energy
Epot(MMFF94)=109.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.561 g/mol  logS: -5.71328  SlogP: 4.8503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165011  Sterimol/B1: 2.48036  Sterimol/B2: 2.57291  Sterimol/B3: 6.44023
  Sterimol/B4: 13.5626  Sterimol/L: 18.1829 
 
 Surface and Volume Properties
  Accessible surface: 790.596  Positive charged surface: 494.617  Negative charged surface: 295.979  Volume: 469.25
  Hydrophobic surface: 644.324  Hydrophilic surface: 146.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.