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IBS-ZINC00525853

 MMsINC code: MMs01746363
Type: Neutral
Formula: C16H16O3
SMILES:   O1c2c(cc3c(oc(C)c3C)c2C)C(=CC1=O)CC
InChI:   InChI=1/C16H16O3/c1-5-11-6-14(17)19-16-9(3)15-12(7-13(11)16)8(2)10(4)18-15/h6-7H,5H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.301 g/mol  logS: -5.69628  SlogP: 4.07046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044651  Sterimol/B1: 2.07292  Sterimol/B2: 2.54315  Sterimol/B3: 3.45463
  Sterimol/B4: 7.84032  Sterimol/L: 12.945 
 
 Surface and Volume Properties
  Accessible surface: 481.832  Positive charged surface: 292.791  Negative charged surface: 182.832  Volume: 253
  Hydrophobic surface: 393.693  Hydrophilic surface: 88.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.