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PUBCHEM-ZINC02022220

 MMsINC code: MMs02857050
Type: Ionized
Formula: C17H24NO3-
SMILES:   O=C1CC(Cc2n(CCCC)c(C)c(c12)CC(=O)[O-])(C)C
InChI:   InChI=1/C17H25NO3/c1-5-6-7-18-11(2)12(8-15(20)21)16-13(18)9-17(3,4)10-14(16)19/h5-10H2,1-4H3,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.383 g/mol  logS: -3.12685  SlogP: 2.31046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136406  Sterimol/B1: 2.77555  Sterimol/B2: 4.01411  Sterimol/B3: 4.4984
  Sterimol/B4: 8.26027  Sterimol/L: 13.0433 
 
 Surface and Volume Properties
  Accessible surface: 542.298  Positive charged surface: 345.181  Negative charged surface: 197.117  Volume: 299.25
  Hydrophobic surface: 369.872  Hydrophilic surface: 172.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02857049
PUBCHEM-ZINC02022220