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PUBCHEM-ZINC05374900

 MMsINC code: MMs03250277
Type: Ionized
Formula: C17H24NO3-
SMILES:   O=C(NC1CCCCCCC1)C1C2CC(C=C2)C1C(=O)[O-]
InChI:   InChI=1/C17H25NO3/c19-16(18-13-6-4-2-1-3-5-7-13)14-11-8-9-12(10-11)15(14)17(20)21/h8-9,11-15H,1-7,10H2,(H,18,19)(H,20,21)/p-1/t11-,12+,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=45.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.383 g/mol  logS: -2.86562  SlogP: 1.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132893  Sterimol/B1: 3.02194  Sterimol/B2: 3.65396  Sterimol/B3: 4.50912
  Sterimol/B4: 5.22531  Sterimol/L: 13.9953 
 
 Surface and Volume Properties
  Accessible surface: 510.442  Positive charged surface: 371.716  Negative charged surface: 138.726  Volume: 291.5
  Hydrophobic surface: 400.934  Hydrophilic surface: 109.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03250276
PUBCHEM-ZINC05374900