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PUBCHEM-ZINC05512694

 MMsINC code: MMs03292815
Type: Ionized
Formula: C24H37N2O4-
SMILES:   O=C(NC(CCC(=O)[O-])C(=O)N(CCCCC)CCCCC)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H38N2O4/c1-5-7-9-15-26(16-10-8-6-2)24(30)21(13-14-22(27)28)25-23(29)20-12-11-18(3)19(4)17-20/h11-12,17,21H,5-10,13-16H2,1-4H3,(H,25,29)(H,27,28)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.57 g/mol  logS: -6.00425  SlogP: 3.14094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193613  Sterimol/B1: 2.22276  Sterimol/B2: 2.63385  Sterimol/B3: 9.04791
  Sterimol/B4: 12.1969  Sterimol/L: 18.8082 
 
 Surface and Volume Properties
  Accessible surface: 803.36  Positive charged surface: 532.115  Negative charged surface: 271.244  Volume: 443.625
  Hydrophobic surface: 617.625  Hydrophilic surface: 185.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03292814
PUBCHEM-ZINC05512694