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AURORAFEINCHEMIE-ZINC04073723

 MMsINC code: MMs00466534
Type: Ionized
Formula: C21H36N3O6-
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(=O)[
O-]
InChI:   InChI=1/C21H37N3O6/c1-12(2)15(23-20(29)30-21(5,6)7)18(26)24-10-8-14(9-11-24)17(25)22-16(13(3)4)19(27)28/h12-16H,8-11H2,1-7H3,(H,22,25)(H,23,29)(H,27,28)/p-1/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.534 g/mol  logS: -3.08736  SlogP: 0.665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05905  Sterimol/B1: 2.56722  Sterimol/B2: 3.07159  Sterimol/B3: 5.85984
  Sterimol/B4: 6.75312  Sterimol/L: 21.232 
 
 Surface and Volume Properties
  Accessible surface: 739.72  Positive charged surface: 503.803  Negative charged surface: 235.917  Volume: 428.625
  Hydrophobic surface: 470.833  Hydrophilic surface: 268.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00466533
AURORAFEINCHEMIE-ZINC04073723