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SIAL-ZINC04543164

 MMsINC code: MMs03921394
Type: Neutral
Formula: C15H16O3
SMILES:   O(C)c1ccc(cc1)C1C\C(\C=CC1)=C/C(O)=O
InChI:   InChI=1/C15H16O3/c1-18-14-7-5-12(6-8-14)13-4-2-3-11(9-13)10-15(16)17/h2-3,5-8,10,13H,4,9H2,1H3,(H,16,17)/b11-10+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.29 g/mol  logS: -3.21495  SlogP: 3.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857791  Sterimol/B1: 2.30757  Sterimol/B2: 3.33855  Sterimol/B3: 4.84673
  Sterimol/B4: 5.03674  Sterimol/L: 16.3647 
 
 Surface and Volume Properties
  Accessible surface: 475.576  Positive charged surface: 310.332  Negative charged surface: 165.244  Volume: 241.75
  Hydrophobic surface: 355.65  Hydrophilic surface: 119.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03921395
SIAL-ZINC04543164