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PUBCHEM-ZINC05763609

 MMsINC code: MMs03376955
Type: Neutral
Formula: C16H16O2
SMILES:   OC(=O)c1c2c(c3c(c1)CCCC3C)cccc2
InChI:   InChI=1/C16H16O2/c1-10-5-4-6-11-9-14(16(17)18)12-7-2-3-8-13(12)15(10)11/h2-3,7-10H,4-6H2,1H3,(H,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.302 g/mol  logS: -5.62362  SlogP: 3.97777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887705  Sterimol/B1: 2.36338  Sterimol/B2: 3.71185  Sterimol/B3: 4.53114
  Sterimol/B4: 6.88452  Sterimol/L: 11.3975 
 
 Surface and Volume Properties
  Accessible surface: 442.697  Positive charged surface: 281.309  Negative charged surface: 151.88  Volume: 240.125
  Hydrophobic surface: 336.335  Hydrophilic surface: 106.362
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03376956
PUBCHEM-ZINC05763609