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MAYBRIDGE-ZINC04277308

 MMsINC code: MMs02162746
Type: Neutral
Formula: C11H12O3
SMILES:   O1c2c(CC1(C)C)cccc2C(O)=O
InChI:   InChI=1/C11H12O3/c1-11(2)6-7-4-3-5-8(10(12)13)9(7)14-11/h3-5H,6H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.214 g/mol  logS: -2.24295  SlogP: 2.09827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132106  Sterimol/B1: 2.53669  Sterimol/B2: 3.70619  Sterimol/B3: 4.43831
  Sterimol/B4: 5.48538  Sterimol/L: 10.7336 
 
 Surface and Volume Properties
  Accessible surface: 388.52  Positive charged surface: 244.98  Negative charged surface: 143.54  Volume: 184.5
  Hydrophobic surface: 253.701  Hydrophilic surface: 134.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02162747
MAYBRIDGE-ZINC04277308