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IBS-ZINC02128213

 MMsINC code: MMs01791947
Type: Neutral
Formula: C18H31NO5
SMILES:   O1CCC2(CC1(C)C)CCCN(C2)C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C18H31NO5/c1-5-22-15(20)14(16(21)23-6-2)19-10-7-8-18(13-19)9-11-24-17(3,4)12-18/h14H,5-13H2,1-4H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=111.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.448 g/mol  logS: -2.8119  SlogP: 2.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239052  Sterimol/B1: 2.48957  Sterimol/B2: 3.9044  Sterimol/B3: 5.8446
  Sterimol/B4: 7.05547  Sterimol/L: 14.0622 
 
 Surface and Volume Properties
  Accessible surface: 587.465  Positive charged surface: 463.74  Negative charged surface: 123.725  Volume: 340.625
  Hydrophobic surface: 469.263  Hydrophilic surface: 118.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.