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PUBCHEM-ZINC05649319

 MMsINC code: MMs03335402
Type: Neutral
Formula: C24H40O3
SMILES:   Oc1c(cc(cc1C(C)(C)C)CCC(OCC(CCC)CC)=O)C(C)(C)C
InChI:   InChI=1/C24H40O3/c1-9-11-17(10-2)16-27-21(25)13-12-18-14-19(23(3,4)5)22(26)20(15-18)24(6,7)8/h14-15,17,26H,9-13,16H2,1-8H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.581 g/mol  logS: -7.03672  SlogP: 6.28927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0631692  Sterimol/B1: 2.72429  Sterimol/B2: 4.54241  Sterimol/B3: 5.5131
  Sterimol/B4: 7.54503  Sterimol/L: 18.5088 
 
 Surface and Volume Properties
  Accessible surface: 736.632  Positive charged surface: 527.527  Negative charged surface: 209.105  Volume: 420
  Hydrophobic surface: 544.879  Hydrophilic surface: 191.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.