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NCID-ZINC05339549

 MMsINC code: MMs02452528
Type: Neutral
Formula: C29H33NO6
SMILES:   O1C(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(NC(=O)C)C1O
InChI:   InChI=1/C29H33NO6/c1-21(31)30-26-28(35-19-24-15-9-4-10-16-24)27(34-18-23-13-7-3-8-14-23)25(36-29(26)32)20-33-17-22-11-5-2-6-12-22/h2-16,25-29,32H,17-20H2,1H3,(H,30,31)/t25-,26-,27+,28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.584 g/mol  logS: -5.47176  SlogP: 4.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148773  Sterimol/B1: 2.42008  Sterimol/B2: 2.54537  Sterimol/B3: 7.64759
  Sterimol/B4: 11.8314  Sterimol/L: 20.5177 
 
 Surface and Volume Properties
  Accessible surface: 836.37  Positive charged surface: 516.703  Negative charged surface: 319.667  Volume: 486.75
  Hydrophobic surface: 729.524  Hydrophilic surface: 106.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.