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NCID-ZINC04983638

 MMsINC code: MMs02423893
Type: Ionized
Formula: C18H26NO4-
SMILES:   O=C1CCC2C(CCC3(NC(=O)CCC23)C)C1(CCC(=O)[O-])C
InChI:   InChI=1/C18H27NO4/c1-17(9-8-16(22)23)12-7-10-18(2)13(4-6-15(21)19-18)11(12)3-5-14(17)20/h11-13H,3-10H2,1-2H3,(H,19,21)(H,22,23)/p-1/t11-,12+,13-,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=67.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.409 g/mol  logS: -1.96633  SlogP: 1.1968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197195  Sterimol/B1: 2.08345  Sterimol/B2: 3.34643  Sterimol/B3: 5.6898
  Sterimol/B4: 6.30614  Sterimol/L: 14.5367 
 
 Surface and Volume Properties
  Accessible surface: 517.482  Positive charged surface: 326.57  Negative charged surface: 190.912  Volume: 315.5
  Hydrophobic surface: 303.276  Hydrophilic surface: 214.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs02423892
NCID-ZINC04983638