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PUBCHEM-ZINC02008647

 MMsINC code: MMs02847836
Type: Neutral
Formula: C17H23NO4
SMILES:   o1c2c(ccc(OC)c2)c(C)c1C(OCCN(CC)CC)=O
InChI:   InChI=1/C17H23NO4/c1-5-18(6-2)9-10-21-17(19)16-12(3)14-8-7-13(20-4)11-15(14)22-16/h7-8,11H,5-6,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -4.12802  SlogP: 3.24842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716245  Sterimol/B1: 2.29479  Sterimol/B2: 4.44005  Sterimol/B3: 5.86695
  Sterimol/B4: 5.98248  Sterimol/L: 16.0968 
 
 Surface and Volume Properties
  Accessible surface: 592.029  Positive charged surface: 435.12  Negative charged surface: 151.527  Volume: 309.125
  Hydrophobic surface: 498.588  Hydrophilic surface: 93.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02847837
PUBCHEM-ZINC02008647