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NCID-ZINC04787222

 MMsINC code: MMs02406154
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C)c1c2c(ccc1OC)C(C1N(C2)CCc2cc(OC)c(OC)cc12)C
InChI:   InChI=1/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -3.79526  SlogP: 4.29937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950106  Sterimol/B1: 2.87809  Sterimol/B2: 3.46802  Sterimol/B3: 5.08613
  Sterimol/B4: 7.19679  Sterimol/L: 18.0688 
 
 Surface and Volume Properties
  Accessible surface: 623.369  Positive charged surface: 517.993  Negative charged surface: 105.376  Volume: 366.125
  Hydrophobic surface: 570.238  Hydrophilic surface: 53.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02406155
NCID-ZINC04787222