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SPECS-ZINC04651531

 MMsINC code: MMs03941100
Type: Ionized
Formula: C17H28NO3-
SMILES:   O=C(NC(CCCCC)C)C1CC(C)=C(CC1C(=O)[O-])C
InChI:   InChI=1/C17H29NO3/c1-5-6-7-8-13(4)18-16(19)14-9-11(2)12(3)10-15(14)17(20)21/h13-15H,5-10H2,1-4H3,(H,18,19)(H,20,21)/p-1/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=-3.85974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -3.01351  SlogP: 2.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884354  Sterimol/B1: 2.55856  Sterimol/B2: 2.76543  Sterimol/B3: 4.7472
  Sterimol/B4: 8.21132  Sterimol/L: 15.9938 
 
 Surface and Volume Properties
  Accessible surface: 586.935  Positive charged surface: 411.74  Negative charged surface: 175.195  Volume: 313.125
  Hydrophobic surface: 453.953  Hydrophilic surface: 132.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03941099
SPECS-ZINC04651531