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FDA-ZINC03830699

 MMsINC code: MMs01726624
Type: Neutral
Formula: C28H46O
SMILES:   OC1C\C(=C\C=C/2\C3CCC(C(\C=C\C(C(C)C)C)C)C3(CCC\2)C)\C(CC1)C
InChI:   InChI=1/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13-/t20-,21-,22+,25-,26-,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.675 g/mol  logS: -10.3343  SlogP: 7.7209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495926  Sterimol/B1: 3.17454  Sterimol/B2: 4.03607  Sterimol/B3: 4.29356
  Sterimol/B4: 6.14132  Sterimol/L: 19.5935 
 
 Surface and Volume Properties
  Accessible surface: 694.185  Positive charged surface: 520.377  Negative charged surface: 173.808  Volume: 451.5
  Hydrophobic surface: 549.548  Hydrophilic surface: 144.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.