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ACROSORGANICS-ZINC04175410

 MMsINC code: MMs00016656
Type: Neutral
Formula: C27H46O2
SMILES:   OC1CC2C(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CC2=O)(CC1)C
InChI:   InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23-,24-,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -9.60872  SlogP: 6.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766881  Sterimol/B1: 2.66838  Sterimol/B2: 3.6739  Sterimol/B3: 4.41022
  Sterimol/B4: 7.18161  Sterimol/L: 19.7237 
 
 Surface and Volume Properties
  Accessible surface: 672.517  Positive charged surface: 494.27  Negative charged surface: 178.247  Volume: 435.875
  Hydrophobic surface: 504.023  Hydrophilic surface: 168.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.