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ASINEX-ZINC04559901

 MMsINC code: MMs00352378
Type: Neutral
Formula: C19H27NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1cc(ccc1)CC
InChI:   InChI=1/C19H27NO6/c1-5-12-7-6-8-13(9-12)24-18-15(20-11(2)21)16(22)17-14(25-18)10-23-19(3,4)26-17/h6-9,14-18,22H,5,10H2,1-4H3,(H,20,21)/t14-,15-,16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.426 g/mol  logS: -3.7185  SlogP: 1.36977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171762  Sterimol/B1: 2.17714  Sterimol/B2: 2.69491  Sterimol/B3: 6.21699
  Sterimol/B4: 10.5787  Sterimol/L: 14.5923 
 
 Surface and Volume Properties
  Accessible surface: 635.366  Positive charged surface: 423.953  Negative charged surface: 211.413  Volume: 350.375
  Hydrophobic surface: 471.385  Hydrophilic surface: 163.981
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.