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ASINEX-ZINC04569039

 MMsINC code: MMs00352832
Type: Neutral
Formula: C21H31NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H31NO6/c1-12(23)22-16-17(24)18-15(11-25-21(5,6)28-18)27-19(16)26-14-9-7-13(8-10-14)20(2,3)4/h7-10,15-19,24H,11H2,1-6H3,(H,22,23)/t15-,16-,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.48 g/mol  logS: -4.74894  SlogP: 2.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108134  Sterimol/B1: 2.02529  Sterimol/B2: 3.40535  Sterimol/B3: 4.65722
  Sterimol/B4: 10.6095  Sterimol/L: 16.4338 
 
 Surface and Volume Properties
  Accessible surface: 664.6  Positive charged surface: 458.041  Negative charged surface: 206.559  Volume: 380.25
  Hydrophobic surface: 489.372  Hydrophilic surface: 175.228
 
 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.