MMsINC Database Search


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MMsINC code: MMs00613460

Type: Neutral
Formula: C₁₆H₁₃ClO₄

SMILES:

Clc1cc(C(=O)C)c(OC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H13ClO4/c1-10(18)14-9-12(17)5-8-15(14)21-16(19)11-3-6-13(20-2)7-4-11/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4117 kcal/mol

Physical Properties
Molecular Weight: 304.729 g/mol	logS: -4.59588	SlogP: 3.7704	Reactive groups: 0

Topological Properties
Globularity: 0.0772296	Sterimol/B1: 2.36073	Sterimol/B2: 3.23064	Sterimol/B3: 4.05234
Sterimol/B4: 7.48759	Sterimol/L: 17.2813

Surface and Volume Properties
Accessible surface: 529.472	Positive charged surface: 290.184	Negative charged surface: 239.289	Volume: 273.75
Hydrophobic surface: 468.632	Hydrophilic surface: 60.84

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.