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CHEMBLOCK-ZINC04708370

 MMsINC code: MMs00571464
Type: Neutral
Formula: C15H17NO5
SMILES:   O(C)c1cc2c(n(CC(O)=O)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C15H17NO5/c1-4-21-15(19)14-9(2)16(8-13(17)18)12-6-5-10(20-3)7-11(12)14/h5-7H,4,8H2,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.303 g/mol  logS: -2.63734  SlogP: 2.48602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105572  Sterimol/B1: 2.40815  Sterimol/B2: 4.20582  Sterimol/B3: 4.97974
  Sterimol/B4: 8.42833  Sterimol/L: 13.4554 
 
 Surface and Volume Properties
  Accessible surface: 538.276  Positive charged surface: 350.202  Negative charged surface: 183.674  Volume: 272.25
  Hydrophobic surface: 379.359  Hydrophilic surface: 158.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00571465
CHEMBLOCK-ZINC04708370