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ASINEX-ZINC04569038

 MMsINC code: MMs00352831
Type: Neutral
Formula: C19H27NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1cc(ccc1C)C
InChI:   InChI=1/C19H27NO6/c1-10-6-7-11(2)13(8-10)24-18-15(20-12(3)21)16(22)17-14(25-18)9-23-19(4,5)26-17/h6-8,14-18,22H,9H2,1-5H3,(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)=100.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.426 g/mol  logS: -3.36375  SlogP: 1.42424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244255  Sterimol/B1: 2.11829  Sterimol/B2: 2.51111  Sterimol/B3: 7.01987
  Sterimol/B4: 10.4222  Sterimol/L: 13.3679 
 
 Surface and Volume Properties
  Accessible surface: 624.812  Positive charged surface: 408.635  Negative charged surface: 216.178  Volume: 348.25
  Hydrophobic surface: 488.372  Hydrophilic surface: 136.44
 
 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.