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ALFAAESAR-ZINC02508056

 MMsINC code: MMs00023223
Type: Neutral
Formula: C10H12O
SMILES:   OC(C(C)=C)c1ccccc1
InChI:   InChI=1/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-7,10-11H,1H2,2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.205 g/mol  logS: -1.66908  SlogP: 2.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172958  Sterimol/B1: 2.27308  Sterimol/B2: 2.56375  Sterimol/B3: 4.5867
  Sterimol/B4: 4.9522  Sterimol/L: 10.3716 
 
 Surface and Volume Properties
  Accessible surface: 349.821  Positive charged surface: 190.785  Negative charged surface: 159.036  Volume: 164
  Hydrophobic surface: 272.769  Hydrophilic surface: 77.052
 
 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.