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FDA-ZINC03831096

 MMsINC code: MMs01726985
Type: Neutral
Formula: C24H32O6
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)COC(=O)
C
InChI:   InChI=1/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16+,17+,19+,21-,22+,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.514 g/mol  logS: -4.49019  SlogP: 2.3744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157834  Sterimol/B1: 1.969  Sterimol/B2: 4.54941  Sterimol/B3: 6.49049
  Sterimol/B4: 6.53796  Sterimol/L: 16.3576 
 
 Surface and Volume Properties
  Accessible surface: 622.795  Positive charged surface: 401.236  Negative charged surface: 221.56  Volume: 393.625
  Hydrophobic surface: 421.66  Hydrophilic surface: 201.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.