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IBS-ZINC04083981

 MMsINC code: MMs01879032
Type: Neutral
Formula: C20H37N3O4
SMILES:   OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(CC)C)CC(C)C
InChI:   InChI=1/C20H37N3O4/c1-5-13(4)17(21)19(25)22-11-14-6-8-15(9-7-14)18(24)23-16(20(26)27)10-12(2)3/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t13-,14-,15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.533 g/mol  logS: -3.217  SlogP: 1.8979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612359  Sterimol/B1: 3.18108  Sterimol/B2: 3.81284  Sterimol/B3: 4.8284
  Sterimol/B4: 6.78789  Sterimol/L: 19.6528 
 
 Surface and Volume Properties
  Accessible surface: 713.189  Positive charged surface: 514.826  Negative charged surface: 198.363  Volume: 390.875
  Hydrophobic surface: 448.12  Hydrophilic surface: 265.069
 
 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.