MMsINC Database Search


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MMsINC code: MMs03224249

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C)c1cccc(O)c1C(=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C16H14O4/c1-20-15-4-2-3-13(18)16(15)14(19)10-7-11-5-8-12(17)9-6-11/h2-10,17-18H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4554 kcal/mol

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

Topological Properties
Globularity: 0.107085	Sterimol/B1: 2.29195	Sterimol/B2: 3.48066	Sterimol/B3: 4.63063
Sterimol/B4: 7.73949	Sterimol/L: 15.1428

Surface and Volume Properties
Accessible surface: 515.657	Positive charged surface: 312.779	Negative charged surface: 202.879	Volume: 258.375
Hydrophobic surface: 387.115	Hydrophilic surface: 128.542

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.