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NCID-ZINC04742433

 MMsINC code: MMs02399063
Type: Neutral
Formula: C28H34O2
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)\C=C\c5ccccc5)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C28H34O2/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)26(30)13-8-19-6-4-3-5-7-19/h3-8,13,18,22-25H,9-12,14-17H2,1-2H3/b13-8+/t22-,23+,24+,25-,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.578 g/mol  logS: -8.28196  SlogP: 6.417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166579  Sterimol/B1: 2.38573  Sterimol/B2: 2.8213  Sterimol/B3: 6.14795
  Sterimol/B4: 9.65714  Sterimol/L: 16.2546 
 
 Surface and Volume Properties
  Accessible surface: 646.778  Positive charged surface: 399.775  Negative charged surface: 247.002  Volume: 416.75
  Hydrophobic surface: 550.498  Hydrophilic surface: 96.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.