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NCID-ZINC04742852

 MMsINC code: MMs02399243
Type: Neutral
Formula: C26H34O4
SMILES:   O(C(=O)C)C1CC2CCC3C4Cc5c(C4(C)C(=O)CC3C2(CC1)C)c(O)cc(c5)C
InChI:   InChI=1/C26H34O4/c1-14-9-16-11-21-19-6-5-17-12-18(30-15(2)27)7-8-25(17,3)20(19)13-23(29)26(21,4)24(16)22(28)10-14/h9-10,17-21,28H,5-8,11-13H2,1-4H3/t17-,18-,19+,20-,21-,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.554 g/mol  logS: -6.34037  SlogP: 4.86769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498241  Sterimol/B1: 3.00617  Sterimol/B2: 4.00089  Sterimol/B3: 4.13861
  Sterimol/B4: 5.33709  Sterimol/L: 20.6947 
 
 Surface and Volume Properties
  Accessible surface: 651.333  Positive charged surface: 433.783  Negative charged surface: 217.55  Volume: 404.75
  Hydrophobic surface: 518.386  Hydrophilic surface: 132.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.