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ACROSORGANICS-ZINC00145556

 MMsINC code: MMs00004511
Type: Neutral
Formula: C10H10O2
SMILES:   OC(=O)\C=C\c1ccc(cc1)C
InChI:   InChI=1/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3575 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: 0.0076125  Sterimol/B1: 2.10363  Sterimol/B2: 2.5123  Sterimol/B3: 3.25464
  Sterimol/B4: 4.3929  Sterimol/L: 13.0972 
 
 Surface and Volume Properties
  Accessible surface: 373.928  Positive charged surface: 195.859  Negative charged surface: 178.069  Volume: 165.5
  Hydrophobic surface: 269.503  Hydrophilic surface: 104.425
 
 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


MMs00004512
ACROSORGANICS-ZINC00145556