MMsINC Database Search


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MMsINC code: MMs02392834

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=C/C(O)=O

InChI:

InChI=1/C17H16O4/c1-20-16-11-13(8-10-17(18)19)7-9-15(16)21-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,18,19)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.719 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.72876	SlogP: 3.6384	Reactive groups: 0

Topological Properties
Globularity: 0.0732897	Sterimol/B1: 2.33078	Sterimol/B2: 3.08587	Sterimol/B3: 4.31416
Sterimol/B4: 8.55634	Sterimol/L: 16.2295

Surface and Volume Properties
Accessible surface: 538.219	Positive charged surface: 346.184	Negative charged surface: 192.035	Volume: 274.375
Hydrophobic surface: 441.265	Hydrophilic surface: 96.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.