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PUBCHEM-ZINC00622128

 MMsINC code: MMs02714461
Type: Neutral
Formula: C24H27NO5
SMILES:   O=C1N(C(OC(C)(C)C)=O)C(CC1Cc1ccccc1)C(OCc1ccccc1)=O
InChI:   InChI=1/C24H27NO5/c1-24(2,3)30-23(28)25-20(22(27)29-16-18-12-8-5-9-13-18)15-19(21(25)26)14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.21541  SlogP: 4.39107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056442  Sterimol/B1: 2.31687  Sterimol/B2: 2.65856  Sterimol/B3: 4.88648
  Sterimol/B4: 10.3025  Sterimol/L: 19.1002 
 
 Surface and Volume Properties
  Accessible surface: 722.93  Positive charged surface: 457.669  Negative charged surface: 265.261  Volume: 401.25
  Hydrophobic surface: 620.59  Hydrophilic surface: 102.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.