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NCID-ZINC01667134

 MMsINC code: MMs02303303
Type: Neutral
Formula: C19H25NO4
SMILES:   O(C)c1c(OC)cc(cc1OC)CCC(N)c1ccc(OC)cc1
InChI:   InChI=1/C19H25NO4/c1-21-15-8-6-14(7-9-15)16(20)10-5-13-11-17(22-2)19(24-4)18(12-13)23-3/h6-9,11-12,16H,5,10,20H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -3.28246  SlogP: 3.44907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100164  Sterimol/B1: 2.14733  Sterimol/B2: 5.46855  Sterimol/B3: 6.38361
  Sterimol/B4: 6.53013  Sterimol/L: 18.1091 
 
 Surface and Volume Properties
  Accessible surface: 632.798  Positive charged surface: 502.059  Negative charged surface: 130.739  Volume: 336
  Hydrophobic surface: 556.021  Hydrophilic surface: 76.777
 
 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


MMs02303304
NCID-ZINC01667134