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MAYBRIDGE-ZINC00173660

 MMsINC code: MMs02147216
Type: Neutral
Formula: C10H13NO
SMILES:   O\N=C(/C(C)C)\c1ccccc1
InChI:   InChI=1/C10H13NO/c1-8(2)10(11-12)9-6-4-3-5-7-9/h3-8,12H,1-2H3/b11-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.91591  SlogP: 2.5209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13105  Sterimol/B1: 2.45361  Sterimol/B2: 3.84913  Sterimol/B3: 3.87062
  Sterimol/B4: 4.88659  Sterimol/L: 11.3197 
 
 Surface and Volume Properties
  Accessible surface: 374.693  Positive charged surface: 237.19  Negative charged surface: 137.503  Volume: 175.5
  Hydrophobic surface: 276.604  Hydrophilic surface: 98.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.