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IBS-ZINC04671619

 MMsINC code: MMs01888240
Type: Neutral
Formula: C20H33NO5
SMILES:   O1C(C(=O)NC2CCCCC2)C(C)C(CCCCC)(C(OCC)=O)C1=O
InChI:   InChI=1/C20H33NO5/c1-4-6-10-13-20(18(23)25-5-2)14(3)16(26-19(20)24)17(22)21-15-11-8-7-9-12-15/h14-16H,4-13H2,1-3H3,(H,21,22)/t14-,16+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=55.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.486 g/mol  logS: -4.94931  SlogP: 3.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493269  Sterimol/B1: 2.48913  Sterimol/B2: 2.86146  Sterimol/B3: 4.85853
  Sterimol/B4: 8.25601  Sterimol/L: 19.2172 
 
 Surface and Volume Properties
  Accessible surface: 658.366  Positive charged surface: 475.537  Negative charged surface: 182.829  Volume: 369.875
  Hydrophobic surface: 489.656  Hydrophilic surface: 168.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.