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ANALYTICONDISCOVERY-ZINC04260421

 MMsINC code: MMs00034511
Type: Neutral
Formula: C15H19NO4
SMILES:   O1C2C(OCC2OCc2ccccc2)C(NC(=O)C)C1
InChI:   InChI=1/C15H19NO4/c1-10(17)16-12-8-19-15-13(9-20-14(12)15)18-7-11-5-3-2-4-6-11/h2-6,12-15H,7-9H2,1H3,(H,16,17)/t12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.26397  SlogP: 1.1405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690263  Sterimol/B1: 3.08169  Sterimol/B2: 3.50903  Sterimol/B3: 3.78784
  Sterimol/B4: 5.20716  Sterimol/L: 17.2924 
 
 Surface and Volume Properties
  Accessible surface: 535.178  Positive charged surface: 370.676  Negative charged surface: 164.502  Volume: 267
  Hydrophobic surface: 448.814  Hydrophilic surface: 86.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.