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MAYBRIDGE-ZINC02158959

 MMsINC code: MMs02159151
Type: Neutral
Formula: C15H18N2O3
SMILES:   OC(=O)CCCC(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H18N2O3/c18-14(6-3-7-15(19)20)16-9-8-11-10-17-13-5-2-1-4-12(11)13/h1-2,4-5,10,17H,3,6-9H2,(H,16,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -1.84383  SlogP: 2.08147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397968  Sterimol/B1: 2.50927  Sterimol/B2: 2.94915  Sterimol/B3: 3.92744
  Sterimol/B4: 6.8488  Sterimol/L: 18.3307 
 
 Surface and Volume Properties
  Accessible surface: 545.003  Positive charged surface: 349.418  Negative charged surface: 190.865  Volume: 269
  Hydrophobic surface: 351.08  Hydrophilic surface: 193.923
 
 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


MMs02159152
MAYBRIDGE-ZINC02158959