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KEYORGANICS-ZINC02557704

 MMsINC code: MMs02110671
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC(=O)CCC(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -1.64206  SlogP: 1.69137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411906  Sterimol/B1: 2.53523  Sterimol/B2: 3.02232  Sterimol/B3: 3.44401
  Sterimol/B4: 6.84055  Sterimol/L: 17.2993 
 
 Surface and Volume Properties
  Accessible surface: 514.836  Positive charged surface: 322.682  Negative charged surface: 187.434  Volume: 250.875
  Hydrophobic surface: 319.411  Hydrophilic surface: 195.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02110672
KEYORGANICS-ZINC02557704