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ASINEX-ZINC02568836

 MMsINC code: MMs00275044
Type: Neutral
Formula: C14H15NO3
SMILES:   Oc1nc2c(cc(cc2)C)c(C)c1CCC(O)=O
InChI:   InChI=1/C14H15NO3/c1-8-3-5-12-11(7-8)9(2)10(14(18)15-12)4-6-13(16)17/h3,5,7H,4,6H2,1-2H3,(H,15,18)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -2.78336  SlogP: 2.57441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048539  Sterimol/B1: 2.57326  Sterimol/B2: 2.86561  Sterimol/B3: 3.11828
  Sterimol/B4: 5.86769  Sterimol/L: 14.7463 
 
 Surface and Volume Properties
  Accessible surface: 459.698  Positive charged surface: 264.132  Negative charged surface: 190.255  Volume: 234.375
  Hydrophobic surface: 287.954  Hydrophilic surface: 171.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00275045
ASINEX-ZINC02568836