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ACDBLOCKS-ZINC02582695

 MMsINC code: MMs00001117
Type: Neutral
Formula: C11H11NO2
SMILES:   OC(=O)c1[nH]c2c(c1)c(ccc2C)C
InChI:   InChI=1/C11H11NO2/c1-6-3-4-7(2)10-8(6)5-9(12-10)11(13)14/h3-5,12H,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -2.43149  SlogP: 2.48294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222193  Sterimol/B1: 2.00062  Sterimol/B2: 2.51229  Sterimol/B3: 2.51564
  Sterimol/B4: 7.70102  Sterimol/L: 11.6263 
 
 Surface and Volume Properties
  Accessible surface: 389.653  Positive charged surface: 215.257  Negative charged surface: 169.108  Volume: 185.875
  Hydrophobic surface: 269.456  Hydrophilic surface: 120.197
 
 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


MMs00001118
ACDBLOCKS-ZINC02582695