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IFLAB-ZINC00065180

 MMsINC code: MMs01972525
Type: Neutral
Formula: C10H13NO2
SMILES:   OC(=O)c1cc(ncc1)C(C)(C)C
InChI:   InChI=1/C10H13NO2/c1-10(2,3)8-6-7(9(12)13)4-5-11-8/h4-6H,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.01484  SlogP: 2.0773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12444  Sterimol/B1: 2.2118  Sterimol/B2: 3.28049  Sterimol/B3: 4.89191
  Sterimol/B4: 5.3711  Sterimol/L: 11.6687 
 
 Surface and Volume Properties
  Accessible surface: 382.971  Positive charged surface: 256.931  Negative charged surface: 126.04  Volume: 180.75
  Hydrophobic surface: 226.585  Hydrophilic surface: 156.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01972526
IFLAB-ZINC00065180