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ASINEX-ZINC00309064

 MMsINC code: MMs00115596
Type: Neutral
Formula: C15H15NO3
SMILES:   OC(=O)c1cc(C)c(-n2c(C)c(cc2C)C=O)cc1
InChI:   InChI=1/C15H15NO3/c1-9-6-12(15(18)19)4-5-14(9)16-10(2)7-13(8-17)11(16)3/h4-8H,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -2.30873  SlogP: 2.91326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19445  Sterimol/B1: 2.23412  Sterimol/B2: 4.53776  Sterimol/B3: 4.68486
  Sterimol/B4: 6.11717  Sterimol/L: 14.7997 
 
 Surface and Volume Properties
  Accessible surface: 473.132  Positive charged surface: 281.661  Negative charged surface: 191.472  Volume: 254.5
  Hydrophobic surface: 311.158  Hydrophilic surface: 161.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00115597
ASINEX-ZINC00309064