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NCID-ZINC00968254

 MMsINC code: MMs02218139
Type: Neutral
Formula: C8H10
SMILES:   c1cc(ccc1C)C
InChI:   InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.168 g/mol  logS: -2.33272  SlogP: 2.30344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344622  Sterimol/B1: 2.51216  Sterimol/B2: 2.51427  Sterimol/B3: 3.61745
  Sterimol/B4: 3.61826  Sterimol/L: 9.71663 
 
 Surface and Volume Properties
  Accessible surface: 306.715  Positive charged surface: 182.215  Negative charged surface: 124.5  Volume: 128.375
  Hydrophobic surface: 306.715  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.