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ASINEX-ZINC00777878

 MMsINC code: MMs00157694
Type: Neutral
Formula: C23H34O4
SMILES:   O1C23CC(OC(=O)C)CCC2(C2C(C4CCC(O)(C=C)C4(CC2)C)CC13)C
InChI:   InChI=1/C23H34O4/c1-5-22(25)11-8-17-16-12-19-23(27-19)13-15(26-14(2)24)6-9-21(23,4)18(16)7-10-20(17,22)3/h5,15-19,25H,1,6-13H2,2-4H3/t15-,16+,17+,18-,19+,20-,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.521 g/mol  logS: -3.8994  SlogP: 4.0092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119757  Sterimol/B1: 3.30563  Sterimol/B2: 3.5148  Sterimol/B3: 5.01677
  Sterimol/B4: 5.05055  Sterimol/L: 18.0524 
 
 Surface and Volume Properties
  Accessible surface: 596.847  Positive charged surface: 407.749  Negative charged surface: 189.099  Volume: 374.375
  Hydrophobic surface: 453.059  Hydrophilic surface: 143.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.