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CHEMBLOCK-ZINC00615897

 MMsINC code: MMs00505731
Type: Neutral
Formula: C17H23NO5
SMILES:   O(C)c1cc(ccc1OC)CNC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C17H23NO5/c1-22-14-8-7-11(9-15(14)23-2)10-18-16(19)12-5-3-4-6-13(12)17(20)21/h7-9,12-13H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.373 g/mol  logS: -2.72339  SlogP: 2.4774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775818  Sterimol/B1: 2.5366  Sterimol/B2: 3.5845  Sterimol/B3: 4.07403
  Sterimol/B4: 7.02349  Sterimol/L: 16.3809 
 
 Surface and Volume Properties
  Accessible surface: 596.47  Positive charged surface: 455.411  Negative charged surface: 141.059  Volume: 306.375
  Hydrophobic surface: 466.034  Hydrophilic surface: 130.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00505732
CHEMBLOCK-ZINC00615897