MMsINC Database Search


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MMsINC code: MMs01874879

Type: Neutral
Formula: C₁₇H₁₁ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OC(=O)C

InChI:

InChI=1/C17H11ClO4/c1-10(19)21-16-9-15-13(7-14(16)18)12(8-17(20)22-15)11-5-3-2-4-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7763 kcal/mol

Physical Properties
Molecular Weight: 314.724 g/mol	logS: -5.6363	SlogP: 3.43329	Reactive groups: 0

Topological Properties
Globularity: 0.0670695	Sterimol/B1: 3.25275	Sterimol/B2: 3.76366	Sterimol/B3: 3.87439
Sterimol/B4: 7.30013	Sterimol/L: 14.957

Surface and Volume Properties
Accessible surface: 525.828	Positive charged surface: 248.565	Negative charged surface: 277.264	Volume: 276.875
Hydrophobic surface: 421.957	Hydrophilic surface: 103.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.