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NCID-ZINC04972754

 MMsINC code: MMs02421514
Type: Neutral
Formula: C27H44O
SMILES:   O=C1C2C3CCC(C(CCCC(C)C)C)C3(CCC2C2(C3(C1)C(C3)CC2)C)C
InChI:   InChI=1/C27H44O/c1-17(2)7-6-8-18(3)20-9-10-21-24-22(12-13-25(20,21)4)26(5)14-11-19-15-27(19,26)16-23(24)28/h17-22,24H,6-16H2,1-5H3/t18-,19-,20-,21+,22-,24-,25-,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -10.8513  SlogP: 7.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639136  Sterimol/B1: 3.82951  Sterimol/B2: 3.9344  Sterimol/B3: 4.08322
  Sterimol/B4: 4.88106  Sterimol/L: 19.451 
 
 Surface and Volume Properties
  Accessible surface: 657.646  Positive charged surface: 478.937  Negative charged surface: 178.709  Volume: 426.5
  Hydrophobic surface: 527.513  Hydrophilic surface: 130.133
 
 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.