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AURORAFEINCHEMIE-ZINC04082419

 MMsINC code: MMs00467305
Type: Neutral
Formula: C20H37N3O4
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(CC)C)C(CC)C
InChI:   InChI=1/C20H37N3O4/c1-5-12(3)16(21)19(25)22-11-14-7-9-15(10-8-14)18(24)23-17(20(26)27)13(4)6-2/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13-,14-,15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.533 g/mol  logS: -2.90355  SlogP: 1.8979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681864  Sterimol/B1: 2.30413  Sterimol/B2: 3.51042  Sterimol/B3: 5.02357
  Sterimol/B4: 7.08767  Sterimol/L: 19.7815 
 
 Surface and Volume Properties
  Accessible surface: 700.618  Positive charged surface: 500.873  Negative charged surface: 199.745  Volume: 392.125
  Hydrophobic surface: 443.868  Hydrophilic surface: 256.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.