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MDPI-ZINC03848171

 MMsINC code: MMs02181622
Type: Neutral
Formula: C10H10O2
SMILES:   OC(=O)C1(Cc2c1cccc2)C
InChI:   InChI=1/C10H10O2/c1-10(9(11)12)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3,(H,11,12)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -1.67595  SlogP: 1.58497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233314  Sterimol/B1: 2.27157  Sterimol/B2: 3.67327  Sterimol/B3: 4.0027
  Sterimol/B4: 5.23094  Sterimol/L: 9.9707 
 
 Surface and Volume Properties
  Accessible surface: 355.557  Positive charged surface: 189.492  Negative charged surface: 136.502  Volume: 161.25
  Hydrophobic surface: 252.618  Hydrophilic surface: 102.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02181623
MDPI-ZINC03848171