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NCID-ZINC05104322

 MMsINC code: MMs02440664
Type: Neutral
Formula: C28H46O
SMILES:   O=C1C2C3(C2)CCC2C4CCC(C(CCCC(C)C)C)C4(CCC2C3(CC1)C)C
InChI:   InChI=1/C28H46O/c1-18(2)7-6-8-19(3)21-9-10-22-20-11-16-28-17-24(28)25(29)13-15-27(28,5)23(20)12-14-26(21,22)4/h18-24H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24+,26-,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.675 g/mol  logS: -11.3666  SlogP: 7.6768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063885  Sterimol/B1: 3.7042  Sterimol/B2: 3.8922  Sterimol/B3: 3.95018
  Sterimol/B4: 5.0659  Sterimol/L: 20.3287 
 
 Surface and Volume Properties
  Accessible surface: 670.735  Positive charged surface: 487.521  Negative charged surface: 183.214  Volume: 440.625
  Hydrophobic surface: 529.868  Hydrophilic surface: 140.867
 
 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.