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PUBCHEM-ZINC05257100

 MMsINC code: MMs03228440
Type: Neutral
Formula: C17H18N2O7
SMILES:   O1C(C2OC(OC2C1N1C=CC(=O)NC1=O)c1ccc(OC)cc1)CO
InChI:   InChI=1/C17H18N2O7/c1-23-10-4-2-9(3-5-10)16-25-13-11(8-20)24-15(14(13)26-16)19-7-6-12(21)18-17(19)22/h2-7,11,13-16,20H,8H2,1H3,(H,18,21,22)/t11-,13+,14+,15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.338 g/mol  logS: -2.40986  SlogP: 0.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192649  Sterimol/B1: 3.67931  Sterimol/B2: 4.51839  Sterimol/B3: 4.61953
  Sterimol/B4: 6.07299  Sterimol/L: 14.1091 
 
 Surface and Volume Properties
  Accessible surface: 541.194  Positive charged surface: 374.019  Negative charged surface: 167.175  Volume: 311.25
  Hydrophobic surface: 364.355  Hydrophilic surface: 176.839
 
 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.