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IFLAB-ZINC04568710

 MMsINC code: MMs02059294
Type: Neutral
Formula: C21H24N2O5
SMILES:   O1CCN(CC1)C(CNC(=O)c1cc(OC)ccc1)c1cc2OCOc2cc1
InChI:   InChI=1/C21H24N2O5/c1-25-17-4-2-3-16(11-17)21(24)22-13-18(23-7-9-26-10-8-23)15-5-6-19-20(12-15)28-14-27-19/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.49376  SlogP: 2.3227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631075  Sterimol/B1: 3.62954  Sterimol/B2: 3.9943  Sterimol/B3: 4.42727
  Sterimol/B4: 8.76793  Sterimol/L: 17.9222 
 
 Surface and Volume Properties
  Accessible surface: 649.375  Positive charged surface: 479.361  Negative charged surface: 170.014  Volume: 363.375
  Hydrophobic surface: 530.647  Hydrophilic surface: 118.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02059295
IFLAB-ZINC04568710