MMsINC Database Search


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MMsINC code: MMs00647020

Type: Neutral
Formula: C₁₉H₁₃ClO₅

SMILES:

Clc1ccccc1C(Oc1ccc2c(OC(=O)C=C2C)c1C(=O)C)=O

InChI:

InChI=1/C19H13ClO5/c1-10-9-16(22)25-18-12(10)7-8-15(17(18)11(2)21)24-19(23)13-5-3-4-6-14(13)20/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.771 kcal/mol

Physical Properties
Molecular Weight: 356.761 g/mol	logS: -6.26202	SlogP: 4.0841	Reactive groups: 0

Topological Properties
Globularity: 0.0763341	Sterimol/B1: 2.29096	Sterimol/B2: 3.35795	Sterimol/B3: 5.15829
Sterimol/B4: 7.2527	Sterimol/L: 16.3855

Surface and Volume Properties
Accessible surface: 569.123	Positive charged surface: 277.47	Negative charged surface: 291.653	Volume: 311.75
Hydrophobic surface: 469.937	Hydrophilic surface: 99.186

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.