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MAYBRIDGE-ZINC00101824

 MMsINC code: MMs02131879
Type: Neutral
Formula: C14H19NO3
SMILES:   OC(=O)CCCC(=O)Nc1c(cccc1C)CC
InChI:   InChI=1/C14H19NO3/c1-3-11-7-4-6-10(2)14(11)15-12(16)8-5-9-13(17)18/h4,6-7H,3,5,8-9H2,1-2H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -2.38458  SlogP: 2.75079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761471  Sterimol/B1: 2.4931  Sterimol/B2: 3.06723  Sterimol/B3: 3.75745
  Sterimol/B4: 7.90706  Sterimol/L: 15.4285 
 
 Surface and Volume Properties
  Accessible surface: 493.282  Positive charged surface: 316.269  Negative charged surface: 177.013  Volume: 251.625
  Hydrophobic surface: 347.142  Hydrophilic surface: 146.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02131880
MAYBRIDGE-ZINC00101824