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ACDBLOCKS-ZINC04202377

 MMsINC code: MMs00001917
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)C(N)c1ccccc1C
InChI:   InChI=1/C9H11NO2/c1-6-4-2-3-5-7(6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.51956  SlogP: 1.17492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21521  Sterimol/B1: 2.19137  Sterimol/B2: 2.63139  Sterimol/B3: 3.81514
  Sterimol/B4: 6.0654  Sterimol/L: 9.73349 
 
 Surface and Volume Properties
  Accessible surface: 347.181  Positive charged surface: 202.199  Negative charged surface: 144.982  Volume: 161.375
  Hydrophobic surface: 212.448  Hydrophilic surface: 134.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00001918
ACDBLOCKS-ZINC04202377