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ACDBLOCKS-ZINC01649047

 MMsINC code: MMs00000360
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)Cc1cc(C)c(cc1)C
InChI:   InChI=1/C10H12O2/c1-7-3-4-9(5-8(7)2)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -2.36359  SlogP: 1.93051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850186  Sterimol/B1: 3.02836  Sterimol/B2: 3.14135  Sterimol/B3: 3.35564
  Sterimol/B4: 5.02329  Sterimol/L: 11.4924 
 
 Surface and Volume Properties
  Accessible surface: 371.146  Positive charged surface: 227.921  Negative charged surface: 143.225  Volume: 169.125
  Hydrophobic surface: 278.901  Hydrophilic surface: 92.245
 
 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


MMs00000361
ACDBLOCKS-ZINC01649047