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ACROSORGANICS-ZINC01571238

 MMsINC code: MMs00009301
Type: Neutral
Formula: C9H10O
SMILES:   O=CC(C)c1ccccc1
InChI:   InChI=1/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.178 g/mol  logS: -1.65423  SlogP: 1.989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192673  Sterimol/B1: 2.39315  Sterimol/B2: 3.65207  Sterimol/B3: 3.94374
  Sterimol/B4: 5.01907  Sterimol/L: 9.96994 
 
 Surface and Volume Properties
  Accessible surface: 328.259  Positive charged surface: 187.745  Negative charged surface: 140.514  Volume: 146.375
  Hydrophobic surface: 252.619  Hydrophilic surface: 75.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.