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PUBCHEM-ZINC05276629

 MMsINC code: MMs03230489
Type: Neutral
Formula: C28H38O2
SMILES:   OC1CC2CCC3C4CCC(C(=O)\C=C\c5ccccc5)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H38O2/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/h3-8,13,20-25,29H,9-12,14-18H2,1-2H3/b13-8+/t20-,21-,22-,23+,24-,25+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.61 g/mol  logS: -8.47031  SlogP: 6.2887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0667416  Sterimol/B1: 2.25617  Sterimol/B2: 2.82064  Sterimol/B3: 5.76759
  Sterimol/B4: 6.29009  Sterimol/L: 20.9778 
 
 Surface and Volume Properties
  Accessible surface: 677.575  Positive charged surface: 455.838  Negative charged surface: 221.737  Volume: 426.25
  Hydrophobic surface: 585.17  Hydrophilic surface: 92.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.