MMsINC Database Search


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MMsINC code: MMs02091179

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2c(cc(OC)c(OC)c2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C17H14O4/c1-19-16-8-12-13(18)9-14(11-6-4-3-5-7-11)21-15(12)10-17(16)20-2/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5577 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.64925	SlogP: 3.32	Reactive groups: 1

Topological Properties
Globularity: 0.00652492	Sterimol/B1: 2.37545	Sterimol/B2: 2.37551	Sterimol/B3: 3.20597
Sterimol/B4: 7.49002	Sterimol/L: 15.9592

Surface and Volume Properties
Accessible surface: 516.666	Positive charged surface: 335.472	Negative charged surface: 181.194	Volume: 267.75
Hydrophobic surface: 456.002	Hydrophilic surface: 60.664

Pharmacophoric Properties
Hydrogen bond donors: 0	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.