MMsINC Database Search


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MMsINC code: MMs02496367

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

Oc1ccccc1\C=C/C(=O)\C=C(/O)\C=C/c1ccccc1O

InChI:

InChI=1/C19H16O4/c20-16(11-9-14-5-1-3-7-18(14)22)13-17(21)12-10-15-6-2-4-8-19(15)23/h1-13,20,22-23H/b11-9-,12-10-,16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.492 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -3.92533	SlogP: 3.8354	Reactive groups: 1

Topological Properties
Globularity: 0.103388	Sterimol/B1: 2.47368	Sterimol/B2: 3.18908	Sterimol/B3: 4.87448
Sterimol/B4: 6.93138	Sterimol/L: 13.8023

Surface and Volume Properties
Accessible surface: 549.989	Positive charged surface: 329.934	Negative charged surface: 220.056	Volume: 298.5
Hydrophobic surface: 436.276	Hydrophilic surface: 113.713

Pharmacophoric Properties
Hydrogen bond donors: 4	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.