MMsINC Database Search


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MMsINC code: MMs01399462

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₄

SMILES:

Clc1ccc(Cl)nc1C(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C15H11Cl2NO4/c1-21-14(19)10-4-2-9(3-5-10)8-22-15(20)13-11(16)6-7-12(17)18-13/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0124 kcal/mol

Physical Properties
Molecular Weight: 340.162 g/mol	logS: -4.59086	SlogP: 3.7984	Reactive groups: 0

Topological Properties
Globularity: 0.0491377	Sterimol/B1: 3.12057	Sterimol/B2: 4.32253	Sterimol/B3: 4.60368
Sterimol/B4: 5.36178	Sterimol/L: 17.5912

Surface and Volume Properties
Accessible surface: 573.683	Positive charged surface: 286.472	Negative charged surface: 287.21	Volume: 283.625
Hydrophobic surface: 470.581	Hydrophilic surface: 103.102

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.