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NCID-ZINC01577685

 MMsINC code: MMs02235902
Type: Neutral
Formula: C11H11NO2
SMILES:   OC(=O)Cc1c2c([nH]c1)c(ccc2)C
InChI:   InChI=1/C11H11NO2/c1-7-3-2-4-9-8(5-10(13)14)6-12-11(7)9/h2-4,6,12H,5H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -1.86612  SlogP: 2.10339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702096  Sterimol/B1: 3.05112  Sterimol/B2: 3.16688  Sterimol/B3: 3.45351
  Sterimol/B4: 5.59178  Sterimol/L: 12.1012 
 
 Surface and Volume Properties
  Accessible surface: 389.391  Positive charged surface: 231.718  Negative charged surface: 153.93  Volume: 183.5
  Hydrophobic surface: 257.975  Hydrophilic surface: 131.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02235903
NCID-ZINC01577685