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ENAMINE-ZINC02655191

 MMsINC code: MMs01278340
Type: Neutral
Formula: C12H17NO3
SMILES:   O(CC(C)C)c1ccc(cc1OC)C(=O)N
InChI:   InChI=1/C12H17NO3/c1-8(2)7-16-10-5-4-9(12(13)14)6-11(10)15-3/h4-6,8H,7H2,1-3H3,(H2,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -2.46851  SlogP: 1.8289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386823  Sterimol/B1: 2.36642  Sterimol/B2: 3.74521  Sterimol/B3: 5.03627
  Sterimol/B4: 5.10417  Sterimol/L: 13.8892 
 
 Surface and Volume Properties
  Accessible surface: 457.991  Positive charged surface: 330.793  Negative charged surface: 127.198  Volume: 225
  Hydrophobic surface: 302.581  Hydrophilic surface: 155.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.