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MDPI-ZINC02518866

 MMsINC code: MMs02176316
Type: Neutral
Formula: C29H42O3
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)C(C
)(C)C
InChI:   InChI=1/C29H42O3/c1-26(2,3)19-13-17(14-20(24(19)31)27(4,5)6)23(30)18-15-21(28(7,8)9)25(32)22(16-18)29(10,11)12/h13-16,31-32H,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.652 g/mol  logS: -9.55831  SlogP: 7.5188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134946  Sterimol/B1: 3.07741  Sterimol/B2: 3.08466  Sterimol/B3: 6.48962
  Sterimol/B4: 7.83521  Sterimol/L: 16.6632 
 
 Surface and Volume Properties
  Accessible surface: 710.547  Positive charged surface: 468.511  Negative charged surface: 242.037  Volume: 473.125
  Hydrophobic surface: 469.773  Hydrophilic surface: 240.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.