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ANALYTICONDISCOVERY-ZINC05399348

 MMsINC code: MMs00036311
Type: Neutral
Formula: C16H20N2O6
SMILES:   O1C2C(OCC2O)C(NC(=O)Nc2cc(ccc2)C(OCC)=O)C1
InChI:   InChI=1/C16H20N2O6/c1-2-22-15(20)9-4-3-5-10(6-9)17-16(21)18-11-7-23-14-12(19)8-24-13(11)14/h3-6,11-14,19H,2,7-8H2,1H3,(H2,17,18,21)/t11-,12+,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.344 g/mol  logS: -2.51755  SlogP: 0.5119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287592  Sterimol/B1: 2.48171  Sterimol/B2: 3.26645  Sterimol/B3: 3.55336
  Sterimol/B4: 7.57375  Sterimol/L: 18.699 
 
 Surface and Volume Properties
  Accessible surface: 601.231  Positive charged surface: 437.566  Negative charged surface: 163.665  Volume: 302.875
  Hydrophobic surface: 402.057  Hydrophilic surface: 199.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.