MMsINC Database Search


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MMsINC code: MMs03191326

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1cc(O)ccc1\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C15H12O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-9,16-17,19H/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3562 kcal/mol

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

Topological Properties
Globularity: 0.00393802	Sterimol/B1: 2.14156	Sterimol/B2: 2.29667	Sterimol/B3: 2.93587
Sterimol/B4: 5.55219	Sterimol/L: 15.6423

Surface and Volume Properties
Accessible surface: 484.799	Positive charged surface: 258.287	Negative charged surface: 226.512	Volume: 237.625
Hydrophobic surface: 301.901	Hydrophilic surface: 182.898

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.