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APOLLO-ZINC00158866

 MMsINC code: MMs00045158
Type: Neutral
Formula: C7H9NO2
SMILES:   OC(=O)c1[nH]c(cc1C)C
InChI:   InChI=1/C7H9NO2/c1-4-3-5(2)8-6(4)7(9)10/h3,8H,1-2H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.21391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -0.42428  SlogP: 1.32974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361323  Sterimol/B1: 2.37228  Sterimol/B2: 2.51179  Sterimol/B3: 2.51617
  Sterimol/B4: 6.24349  Sterimol/L: 9.725 
 
 Surface and Volume Properties
  Accessible surface: 325.151  Positive charged surface: 201.463  Negative charged surface: 123.689  Volume: 136.875
  Hydrophobic surface: 197.801  Hydrophilic surface: 127.35
 
 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


MMs00045159
APOLLO-ZINC00158866