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NCID-ZINC05962484

 MMsINC code: MMs02513889
Type: Neutral
Formula: C22H36O5
SMILES:   O1C(=O)/C(/CC1(COC(=O)C1CCCCC1)CO)=C/CC(C(C)C)C(C)C
InChI:   InChI=1/C22H36O5/c1-15(2)19(16(3)4)11-10-18-12-22(13-23,27-21(18)25)14-26-20(24)17-8-6-5-7-9-17/h10,15-17,19,23H,5-9,11-14H2,1-4H3/b18-10+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.525 g/mol  logS: -6.53238  SlogP: 4.0326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743897  Sterimol/B1: 2.37052  Sterimol/B2: 3.68507  Sterimol/B3: 5.14353
  Sterimol/B4: 7.19889  Sterimol/L: 19.1284 
 
 Surface and Volume Properties
  Accessible surface: 684.688  Positive charged surface: 497.194  Negative charged surface: 187.494  Volume: 392.375
  Hydrophobic surface: 489.023  Hydrophilic surface: 195.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.