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PUBCHEM-ZINC02204574

 MMsINC code: MMs02884122
Type: Neutral
Formula: C15H18N2O4
SMILES:   O(C(=O)N(C)C)c1cc2c(n(C)c(C)c2C(OC)=O)cc1
InChI:   InChI=1/C15H18N2O4/c1-9-13(14(18)20-5)11-8-10(21-15(19)16(2)3)6-7-12(11)17(9)4/h6-8H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -2.3453  SlogP: 2.69292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647809  Sterimol/B1: 3.09587  Sterimol/B2: 3.81285  Sterimol/B3: 5.1913
  Sterimol/B4: 6.12757  Sterimol/L: 14.1983 
 
 Surface and Volume Properties
  Accessible surface: 554.487  Positive charged surface: 418.215  Negative charged surface: 130.418  Volume: 281.625
  Hydrophobic surface: 483.209  Hydrophilic surface: 71.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.