MMsINC Database Search


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MMsINC code: MMs02225693

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₄

SMILES:

Clc1cc(ccc1Cl)C(=O)c1ccc(OC(C(O)=O)(C)C)cc1

InChI:

InChI=1/C17H14Cl2O4/c1-17(2,16(21)22)23-12-6-3-10(4-7-12)15(20)11-5-8-13(18)14(19)9-11/h3-9H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.375 kcal/mol

Physical Properties
Molecular Weight: 353.201 g/mol	logS: -5.62691	SlogP: 4.4664	Reactive groups: 0

Topological Properties
Globularity: 0.043793	Sterimol/B1: 1.969	Sterimol/B2: 4.67318	Sterimol/B3: 4.7537
Sterimol/B4: 4.84258	Sterimol/L: 16.7831

Surface and Volume Properties
Accessible surface: 553.08	Positive charged surface: 246.64	Negative charged surface: 306.44	Volume: 300.5
Hydrophobic surface: 405.22	Hydrophilic surface: 147.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02225694
NCID-ZINC01563964