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IBS-ZINC04026745

 MMsINC code: MMs01875077
Type: Neutral
Formula: C25H36O2
SMILES:   O1c2c(C3OC(CCC3C1(CC\C=C(\CCC=C(C)C)/C)C)C)cccc2
InChI:   InChI=1/C25H36O2/c1-18(2)10-8-11-19(3)12-9-17-25(5)22-16-15-20(4)26-24(22)21-13-6-7-14-23(21)27-25/h6-7,10,12-14,20,22,24H,8-9,11,15-17H2,1-5H3/b19-12+/t20-,22-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.561 g/mol  logS: -6.70491  SlogP: 7.2623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420053  Sterimol/B1: 2.55349  Sterimol/B2: 2.55722  Sterimol/B3: 4.67181
  Sterimol/B4: 9.65199  Sterimol/L: 19.3273 
 
 Surface and Volume Properties
  Accessible surface: 710.972  Positive charged surface: 485.528  Negative charged surface: 225.443  Volume: 405.125
  Hydrophobic surface: 644.096  Hydrophilic surface: 66.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.