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NCID-ZINC01731692

 MMsINC code: MMs02354490
Type: Neutral
Formula: C22H27NO5
SMILES:   O(C)C1=CC23c4c(cc(OC)c(OC)c4OC)CCC(N(CC2)C)C3=CC1=O
InChI:   InChI=1/C22H27NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15H,6-9H2,1-5H3/t15-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -3.54214  SlogP: 2.63987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303986  Sterimol/B1: 3.51754  Sterimol/B2: 4.8268  Sterimol/B3: 6.67486
  Sterimol/B4: 7.92695  Sterimol/L: 14.0158 
 
 Surface and Volume Properties
  Accessible surface: 594.372  Positive charged surface: 498.313  Negative charged surface: 96.0592  Volume: 368.5
  Hydrophobic surface: 523.841  Hydrophilic surface: 70.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02354491
NCID-ZINC01731692