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PUBCHEM-ZINC00281093

 MMsINC code: MMs02650068
Type: Neutral
Formula: C10H10O2
SMILES:   o1cccc1C(O)C#CC1CC1
InChI:   InChI=1/C10H10O2/c11-9(6-5-8-3-4-8)10-2-1-7-12-10/h1-2,7-9,11H,3-4H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -3.08492  SlogP: 1.82191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11691  Sterimol/B1: 2.2891  Sterimol/B2: 3.06436  Sterimol/B3: 3.61958
  Sterimol/B4: 4.86459  Sterimol/L: 12.2862 
 
 Surface and Volume Properties
  Accessible surface: 396.808  Positive charged surface: 219.523  Negative charged surface: 177.285  Volume: 170.375
  Hydrophobic surface: 284.958  Hydrophilic surface: 111.85
 
 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.