MMsINC Database Search


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MMsINC code: MMs01239890

Type: Neutral
Formula: C₁₅H₁₁ClO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C15H11ClO4/c16-12-5-1-10(2-6-12)14(18)9-20-15(19)11-3-7-13(17)8-4-11/h1-8,17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5993 kcal/mol

Physical Properties
Molecular Weight: 290.702 g/mol	logS: -4.2382	SlogP: 3.0853	Reactive groups: 0

Topological Properties
Globularity: 0.00382812	Sterimol/B1: 2.32439	Sterimol/B2: 2.4254	Sterimol/B3: 2.54176
Sterimol/B4: 5.30078	Sterimol/L: 18.3626

Surface and Volume Properties
Accessible surface: 514.455	Positive charged surface: 243.205	Negative charged surface: 271.249	Volume: 254.75
Hydrophobic surface: 391.014	Hydrophilic surface: 123.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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.