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SPECS-ZINC04100633

 MMsINC code: MMs03936789
Type: Neutral
Formula: C11H12O3
SMILES:   O1c2c(CC1(C)C)c(ccc2)C(O)=O
InChI:   InChI=1/C11H12O3/c1-11(2)6-8-7(10(12)13)4-3-5-9(8)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)=44.3576 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: 0.130594  Sterimol/B1: 2.06769  Sterimol/B2: 4.43189  Sterimol/B3: 4.75257
  Sterimol/B4: 4.87534  Sterimol/L: 10.7953 
 
 Surface and Volume Properties
  Accessible surface: 381.532  Positive charged surface: 237.427  Negative charged surface: 144.105  Volume: 186.375
  Hydrophobic surface: 245.9  Hydrophilic surface: 135.632
 
 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


MMs03936790
SPECS-ZINC04100633