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NCID-ZINC01723674

 MMsINC code: MMs02347887
Type: Neutral
Formula: C13H14O
SMILES:   O=C(C(C)(C)C)C#Cc1ccccc1
InChI:   InChI=1/C13H14O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.254 g/mol  logS: -3.2307  SlogP: 2.65331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621514  Sterimol/B1: 3.4242  Sterimol/B2: 3.62388  Sterimol/B3: 3.62443
  Sterimol/B4: 4.46717  Sterimol/L: 13.8347 
 
 Surface and Volume Properties
  Accessible surface: 430.184  Positive charged surface: 234.22  Negative charged surface: 195.964  Volume: 206.5
  Hydrophobic surface: 342.948  Hydrophilic surface: 87.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.