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IBS-ZINC00133413

 MMsINC code: MMs01730487
Type: Neutral
Formula: C15H16O4
SMILES:   o1c(ccc1COc1ccc(cc1)CCC)C(O)=O
InChI:   InChI=1/C15H16O4/c1-2-3-11-4-6-12(7-5-11)18-10-13-8-9-14(19-13)15(16)17/h4-9H,2-3,10H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.289 g/mol  logS: -4.58141  SlogP: 3.77567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476415  Sterimol/B1: 3.01857  Sterimol/B2: 3.62732  Sterimol/B3: 4.31974
  Sterimol/B4: 4.87033  Sterimol/L: 17.8488 
 
 Surface and Volume Properties
  Accessible surface: 525.877  Positive charged surface: 315.743  Negative charged surface: 210.134  Volume: 255.375
  Hydrophobic surface: 375.398  Hydrophilic surface: 150.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01730488
IBS-ZINC00133413