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PUBCHEM-ZINC05835585

 MMsINC code: MMs03407837
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)c1cc(N)c(cc1)C(C)C
InChI:   InChI=1/C10H13NO2/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6H,11H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -2.26607  SlogP: 2.0904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107908  Sterimol/B1: 2.31036  Sterimol/B2: 3.21571  Sterimol/B3: 4.90782
  Sterimol/B4: 5.04218  Sterimol/L: 11.7731 
 
 Surface and Volume Properties
  Accessible surface: 379.581  Positive charged surface: 242.102  Negative charged surface: 137.479  Volume: 180.375
  Hydrophobic surface: 190.984  Hydrophilic surface: 188.597
 
 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


MMs03407838
PUBCHEM-ZINC05835585