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IBS-ZINC02401596

 MMsINC code: MMs01852098
Type: Neutral
Formula: C22H27NO6
SMILES:   O1c2cc(OC(C(=O)NC(CCCC)C(O)=O)C)ccc2C2=C(CCCC2)C1=O
InChI:   InChI=1/C22H27NO6/c1-3-4-9-18(21(25)26)23-20(24)13(2)28-14-10-11-16-15-7-5-6-8-17(15)22(27)29-19(16)12-14/h10-13,18H,3-9H2,1-2H3,(H,23,24)(H,25,26)/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.459 g/mol  logS: -6.15217  SlogP: 3.4601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050633  Sterimol/B1: 2.32554  Sterimol/B2: 2.8362  Sterimol/B3: 4.95858
  Sterimol/B4: 8.71619  Sterimol/L: 18.7217 
 
 Surface and Volume Properties
  Accessible surface: 694.943  Positive charged surface: 460.516  Negative charged surface: 234.427  Volume: 382.625
  Hydrophobic surface: 471.569  Hydrophilic surface: 223.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01852099
IBS-ZINC02401596