MMsINC Database Search


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MMsINC code: MMs01493301

Type: Neutral
Formula: C₁₇H₁₅ClO₄

SMILES:

Clc1ccc(OC(C(OCC(=O)c2ccccc2)=O)C)cc1

InChI:

InChI=1/C17H15ClO4/c1-12(22-15-9-7-14(18)8-10-15)17(20)21-11-16(19)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9777 kcal/mol

Physical Properties
Molecular Weight: 318.756 g/mol	logS: -5.00418	SlogP: 3.5334	Reactive groups: 0

Topological Properties
Globularity: 0.028876	Sterimol/B1: 2.38959	Sterimol/B2: 2.67217	Sterimol/B3: 5.10895
Sterimol/B4: 5.13985	Sterimol/L: 19.8143

Surface and Volume Properties
Accessible surface: 578.935	Positive charged surface: 285.35	Negative charged surface: 293.585	Volume: 292.75
Hydrophobic surface: 479.611	Hydrophilic surface: 99.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.