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IBS-ZINC02944513

 MMsINC code: MMs01870323
Type: Neutral
Formula: C27H38O4
SMILES:   O=C1C2C3CC4C(C2C(=O)CC1)(C=C3C(C)C)CCC1C(CCCC14C)(C(OC)=O)C
InChI:   InChI=1/C27H38O4/c1-15(2)17-14-27-12-9-20-25(3,10-6-11-26(20,4)24(30)31-5)21(27)13-16(17)22-18(28)7-8-19(29)23(22)27/h14-16,20-23H,6-13H2,1-5H3/t16-,20-,21-,22-,23+,25-,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.597 g/mol  logS: -6.04382  SlogP: 5.1488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192178  Sterimol/B1: 3.88056  Sterimol/B2: 4.7005  Sterimol/B3: 5.57521
  Sterimol/B4: 5.77025  Sterimol/L: 15.8256 
 
 Surface and Volume Properties
  Accessible surface: 616.418  Positive charged surface: 449.568  Negative charged surface: 166.85  Volume: 423.25
  Hydrophobic surface: 480.759  Hydrophilic surface: 135.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.