MMsINC Database Search


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MMsINC code: MMs01736269

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7563 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.23692	SlogP: 2.56879	Reactive groups: 0

Topological Properties
Globularity: 0.0659861	Sterimol/B1: 2.81777	Sterimol/B2: 3.56523	Sterimol/B3: 4.04009
Sterimol/B4: 6.75544	Sterimol/L: 14.4166

Surface and Volume Properties
Accessible surface: 482.902	Positive charged surface: 293.923	Negative charged surface: 188.979	Volume: 247.25
Hydrophobic surface: 354.288	Hydrophilic surface: 128.614

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.