MMsINC Database Search


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MMsINC code: MMs01525702

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(Cl)cc2)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.609 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.282	SlogP: 3.7975	Reactive groups: 0

Topological Properties
Globularity: 0.0134962	Sterimol/B1: 2.54945	Sterimol/B2: 2.63418	Sterimol/B3: 3.58105
Sterimol/B4: 6.38041	Sterimol/L: 18.9087

Surface and Volume Properties
Accessible surface: 595.273	Positive charged surface: 302.863	Negative charged surface: 292.41	Volume: 302.125
Hydrophobic surface: 504.971	Hydrophilic surface: 90.302

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.