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IBS-ZINC02100914

 MMsINC code: MMs01785027
Type: Neutral
Formula: C22H31NO4
SMILES:   O1C2C(CCC1(C#CCN(CCO)CCO)C)C(Oc1c2cccc1)(C)C
InChI:   InChI=1/C22H31NO4/c1-21(2)18-9-11-22(3,10-6-12-23(13-15-24)14-16-25)27-20(18)17-7-4-5-8-19(17)26-21/h4-5,7-8,18,20,24-25H,9,11-16H2,1-3H3/t18-,20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=286.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.493 g/mol  logS: -3.73169  SlogP: 2.46951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307518  Sterimol/B1: 2.67119  Sterimol/B2: 3.03708  Sterimol/B3: 6.39726
  Sterimol/B4: 8.39971  Sterimol/L: 12.17 
 
 Surface and Volume Properties
  Accessible surface: 550.849  Positive charged surface: 429.096  Negative charged surface: 121.753  Volume: 361.25
  Hydrophobic surface: 402.38  Hydrophilic surface: 148.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01785028
IBS-ZINC02100914