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PUBCHEM-ZINC06403521

 MMsINC code: MMs03708118
Type: Neutral
Formula: C20H27NO6
SMILES:   O(C(=O)c1ccccc1)C1C(C(OCC)=O)C(NC(C)C1C(OCC)=O)C
InChI:   InChI=1/C20H27NO6/c1-5-25-19(23)15-12(3)21-13(4)16(20(24)26-6-2)17(15)27-18(22)14-10-8-7-9-11-14/h7-13,15-17,21H,5-6H2,1-4H3/t12-,13+,15-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.437 g/mol  logS: -3.32053  SlogP: 1.9508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160224  Sterimol/B1: 2.08322  Sterimol/B2: 3.29336  Sterimol/B3: 4.83927
  Sterimol/B4: 11.3608  Sterimol/L: 16.5106 
 
 Surface and Volume Properties
  Accessible surface: 651.641  Positive charged surface: 430.714  Negative charged surface: 220.927  Volume: 364.625
  Hydrophobic surface: 493.078  Hydrophilic surface: 158.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs03708119
PUBCHEM-ZINC06403521