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PUBCHEM-ZINC05849686

 MMsINC code: MMs03416019
Type: Neutral
Formula: C27H24O2
SMILES:   OC(=O)C(CCC(c1ccccc1)c1ccccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C27H24O2/c28-27(29)26(25-17-9-15-22-14-7-8-16-24(22)25)19-18-23(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-17,23,26H,18-19H2,(H,28,29)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.487 g/mol  logS: -7.67046  SlogP: 6.6203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176764  Sterimol/B1: 3.7012  Sterimol/B2: 4.70208  Sterimol/B3: 5.66974
  Sterimol/B4: 7.69723  Sterimol/L: 16.6922 
 
 Surface and Volume Properties
  Accessible surface: 667.355  Positive charged surface: 364.799  Negative charged surface: 292.801  Volume: 388.25
  Hydrophobic surface: 590.756  Hydrophilic surface: 76.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03416020
PUBCHEM-ZINC05849686