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AURORAFEINCHEMIE-ZINC04027737

 MMsINC code: MMs00462362
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)=120.925 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: 0.324149  Sterimol/B1: 2.0465  Sterimol/B2: 5.48073  Sterimol/B3: 6.10727
  Sterimol/B4: 8.43444  Sterimol/L: 13.6271 
 
 Surface and Volume Properties
  Accessible surface: 626.661  Positive charged surface: 460.301  Negative charged surface: 166.36  Volume: 377.625
  Hydrophobic surface: 470.296  Hydrophilic surface: 156.365
 
 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


MMs00462363
AURORAFEINCHEMIE-ZINC04027737