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AURORAFEINCHEMIE-ZINC02039515

 MMsINC code: MMs00449326
Type: Neutral
Formula: C10H12O
SMILES:   OC(\C=C\c1ccccc1)C
InChI:   InChI=1/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3/b8-7+/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.205 g/mol  logS: -1.98893  SlogP: 2.0806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362809  Sterimol/B1: 2.47253  Sterimol/B2: 3.31885  Sterimol/B3: 3.54495
  Sterimol/B4: 4.40986  Sterimol/L: 12.3457 
 
 Surface and Volume Properties
  Accessible surface: 361.938  Positive charged surface: 214.726  Negative charged surface: 147.212  Volume: 164.25
  Hydrophobic surface: 290.18  Hydrophilic surface: 71.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.