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CHEMBLOCK-ZINC06668211

 MMsINC code: MMs00582414
Type: Neutral
Formula: C16H19NO5
SMILES:   O(C(=O)c1ccc(NC(=O)CCC(O)=O)cc1)C1CCCC1
InChI:   InChI=1/C16H19NO5/c18-14(9-10-15(19)20)17-12-7-5-11(6-8-12)16(21)22-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.33 g/mol  logS: -2.6843  SlogP: 2.5893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241537  Sterimol/B1: 2.53846  Sterimol/B2: 2.9022  Sterimol/B3: 3.91857
  Sterimol/B4: 5.2539  Sterimol/L: 20.1642 
 
 Surface and Volume Properties
  Accessible surface: 581.762  Positive charged surface: 383.084  Negative charged surface: 198.678  Volume: 287.875
  Hydrophobic surface: 407.826  Hydrophilic surface: 173.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00582415
CHEMBLOCK-ZINC06668211