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NCID-ZINC01612185

 MMsINC code: MMs02262619
Type: Neutral
Formula: C18H20O5
SMILES:   O1c2cc(C(C)c3ccc(OC)cc3)c(OC(O)C)cc2OC1
InChI:   InChI=1/C18H20O5/c1-11(13-4-6-14(20-3)7-5-13)15-8-17-18(22-10-21-17)9-16(15)23-12(2)19/h4-9,11-12,19H,10H2,1-3H3/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.353 g/mol  logS: -3.76429  SlogP: 3.2928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188344  Sterimol/B1: 2.01952  Sterimol/B2: 4.77409  Sterimol/B3: 6.67834
  Sterimol/B4: 7.31642  Sterimol/L: 14.6453 
 
 Surface and Volume Properties
  Accessible surface: 561.072  Positive charged surface: 397.165  Negative charged surface: 163.907  Volume: 303.125
  Hydrophobic surface: 411.066  Hydrophilic surface: 150.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.