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PUBCHEM-ZINC02135896

 MMsINC code: MMs02875112
Type: Neutral
Formula: C19H22O2
SMILES:   OC(=O)CCc1ccccc1-c1ccccc1CCCC
InChI:   InChI=1/C19H22O2/c1-2-3-8-15-9-4-6-11-17(15)18-12-7-5-10-16(18)13-14-19(20)21/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.383 g/mol  logS: -5.74363  SlogP: 4.71334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335225  Sterimol/B1: 3.69232  Sterimol/B2: 5.14547  Sterimol/B3: 5.82859
  Sterimol/B4: 6.18822  Sterimol/L: 13.9229 
 
 Surface and Volume Properties
  Accessible surface: 539.674  Positive charged surface: 345.073  Negative charged surface: 193.909  Volume: 300.125
  Hydrophobic surface: 419.032  Hydrophilic surface: 120.642
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02875113
PUBCHEM-ZINC02135896