MMsINC Database Search


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MMsINC code: MMs02091903

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C)c1cc(ccc1)\C=C\C(=O)c1ccc(O)cc1O

InChI:

InChI=1/C16H14O4/c1-20-13-4-2-3-11(9-13)5-8-15(18)14-7-6-12(17)10-16(14)19/h2-10,17,19H,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3338 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.28999	SlogP: 3.0025	Reactive groups: 1

Topological Properties
Globularity: 0.00442949	Sterimol/B1: 2.33897	Sterimol/B2: 2.40754	Sterimol/B3: 4.07787
Sterimol/B4: 4.50274	Sterimol/L: 17.4827

Surface and Volume Properties
Accessible surface: 517.914	Positive charged surface: 310.158	Negative charged surface: 207.756	Volume: 258
Hydrophobic surface: 384.017	Hydrophilic surface: 133.897

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.