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PUBCHEM-ZINC06758587

 MMsINC code: MMs03853897
Type: Neutral
Formula: C18H31NO4
SMILES:   O1C(OCC)C(CCCO)C(C=C1C(=O)NCC1CC1)C(C)C
InChI:   InChI=1/C18H31NO4/c1-4-22-18-14(6-5-9-20)15(12(2)3)10-16(23-18)17(21)19-11-13-7-8-13/h10,12-15,18,20H,4-9,11H2,1-3H3,(H,19,21)/t14-,15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=57.0917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.449 g/mol  logS: -3.18838  SlogP: 2.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888751  Sterimol/B1: 2.32505  Sterimol/B2: 2.90017  Sterimol/B3: 4.9733
  Sterimol/B4: 10.5548  Sterimol/L: 16.5916 
 
 Surface and Volume Properties
  Accessible surface: 637.55  Positive charged surface: 465.245  Negative charged surface: 172.306  Volume: 342
  Hydrophobic surface: 419.563  Hydrophilic surface: 217.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.