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ASINEX-ZINC04546304

 MMsINC code: MMs00351363
Type: Neutral
Formula: C19H25NO7
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1ccc(cc1)C(=O)C
InChI:   InChI=1/C19H25NO7/c1-10(21)12-5-7-13(8-6-12)25-18-15(20-11(2)22)16(23)17-14(26-18)9-24-19(3,4)27-17/h5-8,14-18,23H,9H2,1-4H3,(H,20,22)/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)=109.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.409 g/mol  logS: -3.04163  SlogP: 1.01  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122708  Sterimol/B1: 2.83237  Sterimol/B2: 3.33501  Sterimol/B3: 4.95822
  Sterimol/B4: 9.88525  Sterimol/L: 15.2451 
 
 Surface and Volume Properties
  Accessible surface: 634.22  Positive charged surface: 405.16  Negative charged surface: 229.059  Volume: 348.75
  Hydrophobic surface: 452.966  Hydrophilic surface: 181.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.