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NCID-ZINC05733560

 MMsINC code: MMs02492135
Type: Neutral
Formula: C12H14O4
SMILES:   OC1c2c(CC(C(O)=O)C1CO)cccc2
InChI:   InChI=1/C12H14O4/c13-6-10-9(12(15)16)5-7-3-1-2-4-8(7)11(10)14/h1-4,9-11,13-14H,5-6H2,(H,15,16)/t9-,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -0.96588  SlogP: 0.68087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185225  Sterimol/B1: 2.78731  Sterimol/B2: 3.22261  Sterimol/B3: 3.91771
  Sterimol/B4: 5.88761  Sterimol/L: 11.7212 
 
 Surface and Volume Properties
  Accessible surface: 402.177  Positive charged surface: 259.5  Negative charged surface: 142.677  Volume: 204.75
  Hydrophobic surface: 240.567  Hydrophilic surface: 161.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02492136
NCID-ZINC05733560