MMsINC Database Search


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MMsINC code: MMs02405671

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1ccccc1C(=O)\C=C/c1cc(O)c(O)cc1

InChI:

InChI=1/C15H12O4/c16-12-4-2-1-3-11(12)13(17)7-5-10-6-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.623 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -2.87766	SlogP: 2.6995	Reactive groups: 1

Topological Properties
Globularity: 0.0672236	Sterimol/B1: 3.15248	Sterimol/B2: 3.61775	Sterimol/B3: 4.1064
Sterimol/B4: 4.67339	Sterimol/L: 14.244

Surface and Volume Properties
Accessible surface: 474.387	Positive charged surface: 276.865	Negative charged surface: 197.522	Volume: 236.625
Hydrophobic surface: 325.698	Hydrophilic surface: 148.689

Pharmacophoric Properties
Hydrogen bond donors: 3	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.