MMsINC Database Search


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MMsINC code: MMs01552763

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(C(OCC(=O)Nc2cc(Cl)ccc2C)=O)c(O)cc1

InChI:

InChI=1/C16H13Cl2NO4/c1-9-2-3-11(18)7-13(9)19-15(21)8-23-16(22)12-6-10(17)4-5-14(12)20/h2-7,20H,8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.344 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.03014	SlogP: 3.80292	Reactive groups: 0

Topological Properties
Globularity: 0.0157576	Sterimol/B1: 2.07437	Sterimol/B2: 2.2696	Sterimol/B3: 3.56842
Sterimol/B4: 7.83906	Sterimol/L: 16.8501

Surface and Volume Properties
Accessible surface: 585.983	Positive charged surface: 274.697	Negative charged surface: 311.287	Volume: 300.125
Hydrophobic surface: 475.275	Hydrophilic surface: 110.708

Pharmacophoric Properties
Hydrogen bond donors: 2	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.