MMsINC Database Search


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MMsINC code: MMs00591923

Type: Neutral
Formula: C₁₅H₁₃ClO₄

SMILES:

Clc1ccccc1OC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C15H13ClO4/c1-18-11-6-8-12(9-7-11)19-10-15(17)20-14-5-3-2-4-13(14)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3691 kcal/mol

Physical Properties
Molecular Weight: 292.718 g/mol	logS: -4.36043	SlogP: 3.333	Reactive groups: 0

Topological Properties
Globularity: 0.0422546	Sterimol/B1: 2.20651	Sterimol/B2: 3.78132	Sterimol/B3: 4.60064
Sterimol/B4: 5.21201	Sterimol/L: 18.2014

Surface and Volume Properties
Accessible surface: 532.751	Positive charged surface: 297.594	Negative charged surface: 235.157	Volume: 263.75
Hydrophobic surface: 482.518	Hydrophilic surface: 50.233

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.