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PUBCHEM-ZINC06094918

 MMsINC code: MMs03541001
Type: Neutral
Formula: C22H20O
SMILES:   OC1CCCCC1c1c2c3c4c(c1)cccc4ccc3ccc2
InChI:   InChI=1/C22H20O/c23-20-10-2-1-8-17(20)19-13-16-7-3-5-14-11-12-15-6-4-9-18(19)22(15)21(14)16/h3-7,9,11-13,17,20,23H,1-2,8,10H2/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.401 g/mol  logS: -7.44644  SlogP: 5.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930564  Sterimol/B1: 2.49634  Sterimol/B2: 3.73363  Sterimol/B3: 4.50699
  Sterimol/B4: 9.07435  Sterimol/L: 14.4955 
 
 Surface and Volume Properties
  Accessible surface: 528.247  Positive charged surface: 312.192  Negative charged surface: 185.04  Volume: 305.375
  Hydrophobic surface: 487.69  Hydrophilic surface: 40.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.