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PUBCHEM-ZINC05762618

 MMsINC code: MMs03376002
Type: Neutral
Formula: C17H19NO7
SMILES:   O1C2C(OC1(C)C)C1NC(=O)c3c(C1CC2O)cc1OCOc1c3O
InChI:   InChI=1/C17H19NO7/c1-17(2)24-13-8(19)3-7-6-4-9-14(23-5-22-9)12(20)10(6)16(21)18-11(7)15(13)25-17/h4,7-8,11,13,15,19-20H,3,5H2,1-2H3,(H,18,21)/t7-,8+,11-,13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.339 g/mol  logS: -2.47516  SlogP: 0.6012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141687  Sterimol/B1: 2.90053  Sterimol/B2: 3.67225  Sterimol/B3: 4.79082
  Sterimol/B4: 5.9567  Sterimol/L: 14.8831 
 
 Surface and Volume Properties
  Accessible surface: 519.054  Positive charged surface: 361.115  Negative charged surface: 157.938  Volume: 292.375
  Hydrophobic surface: 267.004  Hydrophilic surface: 252.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.