MMsINC Database Search


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MMsINC code: MMs01588451

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C17H17ClN2O4/c1-23-13-5-2-11(3-6-13)9-20-16(21)10-24-17(22)14-7-4-12(18)8-15(14)19/h2-8H,9-10,19H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8666 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.21263	SlogP: 2.6704	Reactive groups: 0

Topological Properties
Globularity: 0.0292747	Sterimol/B1: 2.62914	Sterimol/B2: 3.3143	Sterimol/B3: 4.75287
Sterimol/B4: 5.23986	Sterimol/L: 21.6329

Surface and Volume Properties
Accessible surface: 625.134	Positive charged surface: 377.005	Negative charged surface: 248.129	Volume: 313.875
Hydrophobic surface: 476.37	Hydrophilic surface: 148.764

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.