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PUBCHEM-ZINC06483823

 MMsINC code: MMs03760117
Type: Neutral
Formula: C17H17NO7
SMILES:   O1C2Oc3cc(OC)c4C5=C(C(O)CC5)C(Oc4c3C2C(O)C1N)=O
InChI:   InChI=1/C17H17NO7/c1-22-7-4-8-11(12-13(20)15(18)25-17(12)23-8)14-10(7)5-2-3-6(19)9(5)16(21)24-14/h4,6,12-13,15,17,19-20H,2-3,18H2,1H3/t6-,12+,13+,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.323 g/mol  logS: -2.52112  SlogP: 0.0005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11186  Sterimol/B1: 1.969  Sterimol/B2: 3.92338  Sterimol/B3: 4.08192
  Sterimol/B4: 9.26873  Sterimol/L: 13.3305 
 
 Surface and Volume Properties
  Accessible surface: 536.289  Positive charged surface: 387.843  Negative charged surface: 148.445  Volume: 293.25
  Hydrophobic surface: 304.028  Hydrophilic surface: 232.261
 
 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.