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SIAL-ZINC04829012

 MMsINC code: MMs03926243
Type: Ionized
Formula: C17H24NO3-
SMILES:   O=C(Nc1c(cccc1C(C)C)C(C)C)CCCC(=O)[O-]
InChI:   InChI=1/C17H25NO3/c1-11(2)13-7-5-8-14(12(3)4)17(13)18-15(19)9-6-10-16(20)21/h5,7-8,11-12H,6,9-10H2,1-4H3,(H,18,19)(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.383 g/mol  logS: -4.19069  SlogP: 2.7921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108337  Sterimol/B1: 2.56845  Sterimol/B2: 2.76557  Sterimol/B3: 4.39499
  Sterimol/B4: 8.58078  Sterimol/L: 15.3549 
 
 Surface and Volume Properties
  Accessible surface: 570.889  Positive charged surface: 366.944  Negative charged surface: 203.945  Volume: 307
  Hydrophobic surface: 378.716  Hydrophilic surface: 192.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03926242
SIAL-ZINC04829012