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NCID-ZINC04758392

 MMsINC code: MMs02400692
Type: Neutral
Formula: C27H29NO6
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C(NC(=O)C)C1O
InChI:   InChI=1/C27H29NO6/c1-18(29)28-23-25(31)24(30)22(34-26(23)32)17-33-27(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-26,30-32H,17H2,1H3,(H,28,29)/t22-,23-,24+,25+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.53 g/mol  logS: -4.7814  SlogP: 2.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208254  Sterimol/B1: 4.37846  Sterimol/B2: 4.71954  Sterimol/B3: 6.76184
  Sterimol/B4: 6.92397  Sterimol/L: 17.3495 
 
 Surface and Volume Properties
  Accessible surface: 736.567  Positive charged surface: 462.372  Negative charged surface: 274.195  Volume: 439.75
  Hydrophobic surface: 581.626  Hydrophilic surface: 154.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.