MMsINC Database Search


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MMsINC code: MMs03309689

Type: Neutral
Formula: C₁₄H₁₁ClO₄

SMILES:

Clc1ccc(cc1)CC(=O)c1ccc(O)c(O)c1O

InChI:

InChI=1/C14H11ClO4/c15-9-3-1-8(2-4-9)7-12(17)10-5-6-11(16)14(19)13(10)18/h1-6,16,18-19H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9858 kcal/mol

Physical Properties
Molecular Weight: 278.691 g/mol	logS: -3.1676	SlogP: 2.88217	Reactive groups: 0

Topological Properties
Globularity: 0.0733268	Sterimol/B1: 2.48864	Sterimol/B2: 3.65895	Sterimol/B3: 4.46352
Sterimol/B4: 4.83036	Sterimol/L: 15.9765

Surface and Volume Properties
Accessible surface: 482.742	Positive charged surface: 255.484	Negative charged surface: 227.258	Volume: 240.625
Hydrophobic surface: 326.425	Hydrophilic surface: 156.317

Pharmacophoric Properties
Hydrogen bond donors: 3	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.