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PUBCHEM-ZINC05978073

 MMsINC code: MMs03473437
Type: Neutral
Formula: C20H35NO5
SMILES:   O1C2C(OC1(CCCCC)CCCCC)C=C(CC2O)C(=O)NCCO
InChI:   InChI=1/C20H35NO5/c1-3-5-7-9-20(10-8-6-4-2)25-17-14-15(19(24)21-11-12-22)13-16(23)18(17)26-20/h14,16-18,22-23H,3-13H2,1-2H3,(H,21,24)/t16-,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=57.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.502 g/mol  logS: -4.54356  SlogP: 2.4268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894341  Sterimol/B1: 2.27514  Sterimol/B2: 3.59059  Sterimol/B3: 4.95831
  Sterimol/B4: 12.3165  Sterimol/L: 18.5804 
 
 Surface and Volume Properties
  Accessible surface: 720.023  Positive charged surface: 559.538  Negative charged surface: 160.485  Volume: 380.5
  Hydrophobic surface: 514.103  Hydrophilic surface: 205.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.