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PUBCHEM-ZINC00036695

 MMsINC code: MMs02628269
Type: Neutral
Formula: C17H22N2O4
SMILES:   O1CCN(CC1)Cc1n(c2c(cc(O)cc2)c1C(OCC)=O)C
InChI:   InChI=1/C17H22N2O4/c1-3-23-17(21)16-13-10-12(20)4-5-14(13)18(2)15(16)11-19-6-8-22-9-7-19/h4-5,10,20H,3,6-9,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -2.23163  SlogP: 2.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135152  Sterimol/B1: 2.36176  Sterimol/B2: 3.52991  Sterimol/B3: 4.5051
  Sterimol/B4: 9.18271  Sterimol/L: 13.6675 
 
 Surface and Volume Properties
  Accessible surface: 549.894  Positive charged surface: 398.528  Negative charged surface: 146.516  Volume: 308.125
  Hydrophobic surface: 424.347  Hydrophilic surface: 125.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02628270
PUBCHEM-ZINC00036695