MMsINC Database Search


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MMsINC code: MMs01580839

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2cc(O)ccc2)C)cc(Cl)c1

InChI:

InChI=1/C16H13Cl2NO4/c1-9(23-16(22)10-3-2-4-14(20)5-10)15(21)19-13-7-11(17)6-12(18)8-13/h2-9,20H,1H3,(H,19,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1904 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.19688	SlogP: 3.883	Reactive groups: 0

Topological Properties
Globularity: 0.0577395	Sterimol/B1: 2.12878	Sterimol/B2: 2.33164	Sterimol/B3: 5.91543
Sterimol/B4: 7.46506	Sterimol/L: 17.8537

Surface and Volume Properties
Accessible surface: 588.589	Positive charged surface: 258.353	Negative charged surface: 330.236	Volume: 299
Hydrophobic surface: 449.147	Hydrophilic surface: 139.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.