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CHEMDIV-ZINC03906750

 MMsINC code: MMs00919271
Type: Neutral
Formula: C17H22N2O4
SMILES:   O(C(C)C)CCCNC(=O)Cc1c2c([nH]c1C(O)=O)cccc2
InChI:   InChI=1/C17H22N2O4/c1-11(2)23-9-5-8-18-15(20)10-13-12-6-3-4-7-14(12)19-16(13)17(21)22/h3-4,6-7,11,19H,5,8-10H2,1-2H3,(H,18,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.00353  SlogP: 2.33987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365915  Sterimol/B1: 2.22277  Sterimol/B2: 4.32532  Sterimol/B3: 5.22581
  Sterimol/B4: 6.36098  Sterimol/L: 18.368 
 
 Surface and Volume Properties
  Accessible surface: 614.266  Positive charged surface: 414.746  Negative charged surface: 196.487  Volume: 311.75
  Hydrophobic surface: 414.975  Hydrophilic surface: 199.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00919272
CHEMDIV-ZINC03906750