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NCID-ZINC01689869

 MMsINC code: MMs02322271
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)c1cc(ccc1)C(C)C
InChI:   InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(6-8)10(11)12/h3-7H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -2.85864  SlogP: 2.5082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120007  Sterimol/B1: 2.37449  Sterimol/B2: 3.64398  Sterimol/B3: 4.83026
  Sterimol/B4: 4.87474  Sterimol/L: 11.511 
 
 Surface and Volume Properties
  Accessible surface: 369.617  Positive charged surface: 226.372  Negative charged surface: 143.246  Volume: 171.75
  Hydrophobic surface: 232.985  Hydrophilic surface: 136.632
 
 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


MMs02322272
NCID-ZINC01689869