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ACDBLOCKS-ZINC02566068

 MMsINC code: MMs00000802
Type: Neutral
Formula: C10H10O2
SMILES:   OC(=O)\C=C\c1cc(ccc1)C
InChI:   InChI=1/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.33402  SlogP: 2.09282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00826606  Sterimol/B1: 2.10385  Sterimol/B2: 2.42269  Sterimol/B3: 2.51224
  Sterimol/B4: 5.60614  Sterimol/L: 12.9266 
 
 Surface and Volume Properties
  Accessible surface: 369.984  Positive charged surface: 195.06  Negative charged surface: 174.923  Volume: 164.375
  Hydrophobic surface: 266.808  Hydrophilic surface: 103.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00000803
ACDBLOCKS-ZINC02566068