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APOLLO-ZINC00123976

MMsINC code: MMs00043071

Type: Neutral
Formula: C12H11NO2
SMILES:   o1nc(-c2ccccc2)c(C(=O)C)c1C
InChI:   InChI=1/C12H11NO2/c1-8(14)11-9(2)15-13-12(11)10-6-4-3-5-7-10/h3-7H,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -3.05207  SlogP: 2.85262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391121  Sterimol/B1: 2.51087  Sterimol/B2: 2.89005  Sterimol/B3: 3.16029
  Sterimol/B4: 5.31557  Sterimol/L: 12.1704 
 
 Surface and Volume Properties
  Accessible surface: 396.473  Positive charged surface: 201.493  Negative charged surface: 194.98  Volume: 195.375
  Hydrophobic surface: 340.144  Hydrophilic surface: 56.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.