MMsINC Database Search


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MMsINC code: MMs02091166

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)C=C1c1ccc(OC)cc1

InChI:

InChI=1/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3234 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.23692	SlogP: 3.017	Reactive groups: 1

Topological Properties
Globularity: 0.00438341	Sterimol/B1: 2.35903	Sterimol/B2: 2.39028	Sterimol/B3: 4.21398
Sterimol/B4: 5.03594	Sterimol/L: 16.3668

Surface and Volume Properties
Accessible surface: 487.903	Positive charged surface: 290.491	Negative charged surface: 197.412	Volume: 246.375
Hydrophobic surface: 382.202	Hydrophilic surface: 105.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.