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NCID-ZINC01706050

 MMsINC code: MMs02334474
Type: Neutral
Formula: C12H12O3
SMILES:   O=C1c2c(CC(C(O)=O)C1C)cccc2
InChI:   InChI=1/C12H12O3/c1-7-10(12(14)15)6-8-4-2-3-5-9(8)11(7)13/h2-5,7,10H,6H2,1H3,(H,14,15)/t7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.225 g/mol  logS: -1.70967  SlogP: 1.76227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122628  Sterimol/B1: 2.01909  Sterimol/B2: 3.06905  Sterimol/B3: 4.46808
  Sterimol/B4: 5.43705  Sterimol/L: 11.6021 
 
 Surface and Volume Properties
  Accessible surface: 384.871  Positive charged surface: 219.296  Negative charged surface: 165.575  Volume: 193
  Hydrophobic surface: 246.306  Hydrophilic surface: 138.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02334475
NCID-ZINC01706050