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FDA-ZINC01542906

 MMsINC code: MMs01725619
Type: Neutral
Formula: C17H25NO4
SMILES:   O(C(=O)C(C)C)c1cc(ccc1OC(=O)C(C)C)CCNC
InChI:   InChI=1/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.39 g/mol  logS: -2.70097  SlogP: 2.57127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106444  Sterimol/B1: 2.33762  Sterimol/B2: 2.46852  Sterimol/B3: 5.23932
  Sterimol/B4: 9.33165  Sterimol/L: 15.4644 
 
 Surface and Volume Properties
  Accessible surface: 604.95  Positive charged surface: 432.745  Negative charged surface: 172.205  Volume: 314.5
  Hydrophobic surface: 456.261  Hydrophilic surface: 148.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01725620
FDA-ZINC01542906