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PUBCHEM-ZINC01539579

 MMsINC code: MMs02814002
Type: Neutral
Formula: C24H28O2
SMILES:   OC(=O)c1ccc(cc1)C(=C)c1cc2c(cc1C)C(CCC2(C)C)(C)C
InChI:   InChI=1/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.486 g/mol  logS: -8.6395  SlogP: 5.92101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153439  Sterimol/B1: 2.28177  Sterimol/B2: 4.36861  Sterimol/B3: 4.551
  Sterimol/B4: 8.69086  Sterimol/L: 15.6841 
 
 Surface and Volume Properties
  Accessible surface: 605.736  Positive charged surface: 375.228  Negative charged surface: 230.508  Volume: 368.125
  Hydrophobic surface: 417.191  Hydrophilic surface: 188.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02814003
PUBCHEM-ZINC01539579