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CHEMBLOCK-ZINC06668305

 MMsINC code: MMs00582538
Type: Neutral
Formula: C19H24N2O5
SMILES:   O(C(=O)N1CCCc2cc(NC(=O)C3CCCCC3C(O)=O)ccc12)C
InChI:   InChI=1/C19H24N2O5/c1-26-19(25)21-10-4-5-12-11-13(8-9-16(12)21)20-17(22)14-6-2-3-7-15(14)18(23)24/h8-9,11,14-15H,2-7,10H2,1H3,(H,20,22)(H,23,24)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.41 g/mol  logS: -3.23715  SlogP: 3.03507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637844  Sterimol/B1: 2.71919  Sterimol/B2: 3.84396  Sterimol/B3: 4.00517
  Sterimol/B4: 7.70412  Sterimol/L: 16.118 
 
 Surface and Volume Properties
  Accessible surface: 594.129  Positive charged surface: 450.743  Negative charged surface: 143.385  Volume: 333.25
  Hydrophobic surface: 468.754  Hydrophilic surface: 125.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00582539
CHEMBLOCK-ZINC06668305