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PUBCHEM-ZINC05488670

 MMsINC code: MMs03284042
Type: Neutral
Formula: C13H13NO2
SMILES:   OC(=O)c1c2c(nc(c1)C)cc(cc2C)C
InChI:   InChI=1/C13H13NO2/c1-7-4-8(2)12-10(13(15)16)6-9(3)14-11(12)5-7/h4-6H,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.20405  SlogP: 2.85826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042509  Sterimol/B1: 2.69769  Sterimol/B2: 2.96921  Sterimol/B3: 3.08682
  Sterimol/B4: 6.9448  Sterimol/L: 11.7552 
 
 Surface and Volume Properties
  Accessible surface: 416  Positive charged surface: 242.002  Negative charged surface: 169.34  Volume: 210.125
  Hydrophobic surface: 321.403  Hydrophilic surface: 94.597
 
 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


MMs03284043
PUBCHEM-ZINC05488670