MMsINC Database Search


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MMsINC code: MMs02091231

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)C=C1c1cc(OC)ccc1

InChI:

InChI=1/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(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)=76.7666 kcal/mol

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

Topological Properties
Globularity: 0.00485741	Sterimol/B1: 2.35628	Sterimol/B2: 2.39305	Sterimol/B3: 2.6945
Sterimol/B4: 6.73807	Sterimol/L: 14.915

Surface and Volume Properties
Accessible surface: 487.463	Positive charged surface: 291.095	Negative charged surface: 196.368	Volume: 247.625
Hydrophobic surface: 382.17	Hydrophilic surface: 105.293

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.