MMsINC Database Search


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MMsINC code: MMs01552769

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1cc(Cl)ccc1O

InChI:

InChI=1/C16H13Cl2NO4/c17-11-5-6-14(20)12(7-11)16(22)23-9-15(21)19-8-10-3-1-2-4-13(10)18/h1-7,20H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3554 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -4.81371	SlogP: 3.4386	Reactive groups: 0

Topological Properties
Globularity: 0.0358254	Sterimol/B1: 2.41178	Sterimol/B2: 4.14985	Sterimol/B3: 5.48556
Sterimol/B4: 5.90417	Sterimol/L: 18.5264

Surface and Volume Properties
Accessible surface: 590.819	Positive charged surface: 283.385	Negative charged surface: 307.434	Volume: 301.5
Hydrophobic surface: 462.795	Hydrophilic surface: 128.024

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.