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IBS-ZINC02331072

 MMsINC code: MMs01834476
Type: Neutral
Formula: C20H28N2O5
SMILES:   O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(C(O)=O)C)c1ccccc1
InChI:   InChI=1/C20H28N2O5/c1-14(16(23)24)21-17(25)20(15-8-6-5-7-9-15)10-12-22(13-11-20)18(26)27-19(2,3)4/h5-9,14H,10-13H2,1-4H3,(H,21,25)(H,23,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.34206  SlogP: 2.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122912  Sterimol/B1: 2.37672  Sterimol/B2: 4.12077  Sterimol/B3: 5.19189
  Sterimol/B4: 8.25311  Sterimol/L: 15.1733 
 
 Surface and Volume Properties
  Accessible surface: 637.384  Positive charged surface: 423.665  Negative charged surface: 213.719  Volume: 364.25
  Hydrophobic surface: 448.286  Hydrophilic surface: 189.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01834477
IBS-ZINC02331072