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PUBCHEM-ZINC03947618

 MMsINC code: MMs03085025
Type: Neutral
Formula: C20H23NO4
SMILES:   O(C)c1cc2CCN(C3Cc4cc(OC)c(OC)cc4-c(c23)c1O)C
InChI:   InChI=1/C20H23NO4/c1-21-6-5-11-8-17(25-4)20(22)19-13-10-16(24-3)15(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.83964  SlogP: 3.26554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424138  Sterimol/B1: 2.2186  Sterimol/B2: 3.04666  Sterimol/B3: 3.19368
  Sterimol/B4: 10.1516  Sterimol/L: 14.4245 
 
 Surface and Volume Properties
  Accessible surface: 571.742  Positive charged surface: 481.381  Negative charged surface: 82.005  Volume: 326.875
  Hydrophobic surface: 515.707  Hydrophilic surface: 56.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03085026
PUBCHEM-ZINC03947618