MMsINC Database Search


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MMsINC code: MMs01972408

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2cc(O)ccc2C=C(c2ccc(OC)cc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1481 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.23692	SlogP: 2.8604	Reactive groups: 0

Topological Properties
Globularity: 0.0372262	Sterimol/B1: 3.0053	Sterimol/B2: 3.12987	Sterimol/B3: 3.36204
Sterimol/B4: 4.77856	Sterimol/L: 16.8823

Surface and Volume Properties
Accessible surface: 491.563	Positive charged surface: 298.789	Negative charged surface: 192.774	Volume: 248.625
Hydrophobic surface: 374.968	Hydrophilic surface: 116.595

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.