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NCID-ZINC04783066

 MMsINC code: MMs02405532
Type: Neutral
Formula: C18H18O4
SMILES:   OC1c2c(cccc2)C(C(C(O)=O)C1CO)c1ccccc1
InChI:   InChI=1/C18H18O4/c19-10-14-16(18(21)22)15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17(14)20/h1-9,14-17,19-20H,10H2,(H,21,22)/t14-,15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.338 g/mol  logS: -2.60834  SlogP: 2.2703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185674  Sterimol/B1: 3.68744  Sterimol/B2: 3.93685  Sterimol/B3: 4.11287
  Sterimol/B4: 6.84127  Sterimol/L: 13.0099 
 
 Surface and Volume Properties
  Accessible surface: 494.456  Positive charged surface: 314.948  Negative charged surface: 179.507  Volume: 280
  Hydrophobic surface: 360.146  Hydrophilic surface: 134.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02405533
NCID-ZINC04783066