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IBS-ZINC04090344

 MMsINC code: MMs01880435
Type: Neutral
Formula: C17H31N3O4
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(CC)C)C
InChI:   InChI=1/C17H31N3O4/c1-4-10(2)14(18)16(22)19-9-12-5-7-13(8-6-12)15(21)20-11(3)17(23)24/h10-14H,4-9,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t10-,11-,12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.452 g/mol  logS: -1.98479  SlogP: 0.8717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060981  Sterimol/B1: 2.29747  Sterimol/B2: 2.58628  Sterimol/B3: 5.24163
  Sterimol/B4: 7.06978  Sterimol/L: 18.949 
 
 Surface and Volume Properties
  Accessible surface: 641.961  Positive charged surface: 462.43  Negative charged surface: 179.531  Volume: 345
  Hydrophobic surface: 382.326  Hydrophilic surface: 259.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.