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IBS-ZINC02117420

 MMsINC code: MMs01789121
Type: Neutral
Formula: C27H42O3
SMILES:   O1C2C(C(C)=C1CCC(CO)C)C1(C(C3C(CC1)C1(C(CC(O)CC1)=CC3)C)C2)C
InChI:   InChI=1/C27H42O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16,19-22,24-25,28-29H,5,7-15H2,1-4H3/t16-,19-,20+,21-,22-,24-,25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.63 g/mol  logS: -5.04359  SlogP: 5.6176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124643  Sterimol/B1: 2.12582  Sterimol/B2: 3.1466  Sterimol/B3: 6.66844
  Sterimol/B4: 7.78493  Sterimol/L: 18.1107 
 
 Surface and Volume Properties
  Accessible surface: 669.016  Positive charged surface: 506.312  Negative charged surface: 162.704  Volume: 433.75
  Hydrophobic surface: 506.2  Hydrophilic surface: 162.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.