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NCID-ZINC05339991

 MMsINC code: MMs02452754
Type: Neutral
Formula: C27H46O
SMILES:   OC1CC2=CCC3C4CCC(C(CCCCCC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O/c1-5-6-7-8-9-19(2)23-12-13-24-22-11-10-20-18-21(28)14-16-26(20,3)25(22)15-17-27(23,24)4/h10,19,21-25,28H,5-9,11-18H2,1-4H3/t19-,21+,22-,23+,24+,25-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.664 g/mol  logS: -10.337  SlogP: 7.5328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708425  Sterimol/B1: 3.06186  Sterimol/B2: 3.48735  Sterimol/B3: 4.53862
  Sterimol/B4: 6.74437  Sterimol/L: 20.9032 
 
 Surface and Volume Properties
  Accessible surface: 678.641  Positive charged surface: 519.906  Negative charged surface: 158.736  Volume: 430.875
  Hydrophobic surface: 556.444  Hydrophilic surface: 122.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.