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ACROSORGANICS-ZINC01675020

 MMsINC code: MMs00010618
Type: Neutral
Formula: C9H10O
SMILES:   O(C)c1ccc(cc1)C=C
InChI:   InChI=1/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.178 g/mol  logS: -2.53195  SlogP: 2.3382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118862  Sterimol/B1: 2.37428  Sterimol/B2: 2.37484  Sterimol/B3: 2.86011
  Sterimol/B4: 4.68974  Sterimol/L: 12.0119 
 
 Surface and Volume Properties
  Accessible surface: 338.963  Positive charged surface: 210.209  Negative charged surface: 128.754  Volume: 148.25
  Hydrophobic surface: 291.599  Hydrophilic surface: 47.364
 
 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.