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NCID-ZINC05567534

 MMsINC code: MMs02476102
Type: Neutral
Formula: C23H28N2O6
SMILES:   O1CC(O)C(O)C(O)C1(O)CNCCc1c2cc(OCc3ccccc3)ccc2[nH]c1
InChI:   InChI=1/C23H28N2O6/c26-20-13-31-23(29,22(28)21(20)27)14-24-9-8-16-11-25-19-7-6-17(10-18(16)19)30-12-15-4-2-1-3-5-15/h1-7,10-11,20-22,24-29H,8-9,12-14H2/t20-,21-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.485 g/mol  logS: -2.83231  SlogP: 0.94687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535602  Sterimol/B1: 2.52255  Sterimol/B2: 3.52151  Sterimol/B3: 4.09509
  Sterimol/B4: 11.4898  Sterimol/L: 18.3275 
 
 Surface and Volume Properties
  Accessible surface: 737.343  Positive charged surface: 502.83  Negative charged surface: 230.235  Volume: 405.25
  Hydrophobic surface: 521.363  Hydrophilic surface: 215.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.