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NCID-ZINC05340929

 MMsINC code: MMs02453344
Type: Neutral
Formula: C34H56O2
SMILES:   O(C(=O)C1CCCCC1)C1CC=2C(CC1)C(C1C(C3CCC(C(CCCC(C)C)C)C3(CC1)
C)C=2)C
InChI:   InChI=1/C34H56O2/c1-22(2)10-9-11-23(3)31-16-17-32-30-21-26-20-27(36-33(35)25-12-7-6-8-13-25)14-15-28(26)24(4)29(30)18-19-34(31,32)5/h21-25,27-32H,6-20H2,1-5H3/t23-,24-,27-,28+,29+,30+,31+,32+,34-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.82 g/mol  logS: -12.8022  SlogP: 9.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323283  Sterimol/B1: 2.24585  Sterimol/B2: 3.62386  Sterimol/B3: 4.33596
  Sterimol/B4: 7.28282  Sterimol/L: 25.5578 
 
 Surface and Volume Properties
  Accessible surface: 834.668  Positive charged surface: 639.28  Negative charged surface: 195.388  Volume: 545.625
  Hydrophobic surface: 715.642  Hydrophilic surface: 119.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.