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NCID-ZINC05492965

 MMsINC code: MMs02466414
Type: Neutral
Formula: C18H17ClO6
SMILES:   Clc1c2c(C(OC(CC3OC3\C=C/C=C/C(=O)C2)C)=O)c(O)cc1O
InChI:   InChI=1/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.781 g/mol  logS: -4.12432  SlogP: 2.69157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0644647  Sterimol/B1: 2.06165  Sterimol/B2: 3.18367  Sterimol/B3: 3.55919
  Sterimol/B4: 8.82659  Sterimol/L: 14.648 
 
 Surface and Volume Properties
  Accessible surface: 536.543  Positive charged surface: 315.687  Negative charged surface: 220.857  Volume: 310.125
  Hydrophobic surface: 384.378  Hydrophilic surface: 152.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.