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CHEMBRIDGE-ZINC04027824

 MMsINC code: MMs00759958
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)c1cc(ccc1OC)C(N)Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H23NO4/c1-20-15-7-5-12(10-17(15)22-3)9-14(19)13-6-8-16(21-2)18(11-13)23-4/h5-8,10-11,14H,9,19H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -3.08069  SlogP: 3.05897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312525  Sterimol/B1: 2.58179  Sterimol/B2: 3.11937  Sterimol/B3: 3.23207
  Sterimol/B4: 7.07333  Sterimol/L: 18.2917 
 
 Surface and Volume Properties
  Accessible surface: 601.824  Positive charged surface: 480.895  Negative charged surface: 120.929  Volume: 317.375
  Hydrophobic surface: 527.153  Hydrophilic surface: 74.671
 
 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


MMs00759959
CHEMBRIDGE-ZINC04027824