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CHEMDIV-ZINC06876227

 MMsINC code: MMs01051392
Type: Neutral
Formula: C17H18N2O5
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)N1CCCC1
InChI:   InChI=1/C17H18N2O5/c20-17(19-5-1-2-6-19)10-21-9-13-8-15(24-18-13)12-3-4-14-16(7-12)23-11-22-14/h3-4,7-8H,1-2,5-6,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.34 g/mol  logS: -3.26959  SlogP: 2.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113402  Sterimol/B1: 2.45369  Sterimol/B2: 3.22589  Sterimol/B3: 3.38966
  Sterimol/B4: 6.01848  Sterimol/L: 20.1204 
 
 Surface and Volume Properties
  Accessible surface: 593.174  Positive charged surface: 409.574  Negative charged surface: 183.6  Volume: 302
  Hydrophobic surface: 463.223  Hydrophilic surface: 129.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.