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CHEMBLOCK-ZINC04632261

 MMsINC code: MMs00567348
Type: Neutral
Formula: C17H18N2O6
SMILES:   O1c2cc(ccc2OC1)C1c2c([nH]nc2O)CC(O)(C)C1C(OC)=O
InChI:   InChI=1/C17H18N2O6/c1-17(22)6-9-13(15(20)19-18-9)12(14(17)16(21)23-2)8-3-4-10-11(5-8)25-7-24-10/h3-5,12,14,22H,6-7H2,1-2H3,(H2,18,19,20)/t12-,14+,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.339 g/mol  logS: -2.02893  SlogP: 1.07217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254408  Sterimol/B1: 3.58953  Sterimol/B2: 4.186  Sterimol/B3: 4.93417
  Sterimol/B4: 6.74362  Sterimol/L: 13.4339 
 
 Surface and Volume Properties
  Accessible surface: 515.816  Positive charged surface: 367.475  Negative charged surface: 148.342  Volume: 299
  Hydrophobic surface: 290.236  Hydrophilic surface: 225.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00567349
CHEMBLOCK-ZINC04632261