MMsINC Database Search


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MMsINC code: MMs01588347

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

InChI=1/C17H15ClN2O4/c1-10(21)12-4-2-3-5-15(12)20-16(22)9-24-17(23)13-7-6-11(18)8-14(13)19/h2-8H,9,19H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.011 kcal/mol

Physical Properties
Molecular Weight: 346.77 g/mol	logS: -4.53048	SlogP: 2.9203	Reactive groups: 0

Topological Properties
Globularity: 0.0222291	Sterimol/B1: 2.42887	Sterimol/B2: 2.55735	Sterimol/B3: 4.01811
Sterimol/B4: 7.18028	Sterimol/L: 18.0468

Surface and Volume Properties
Accessible surface: 580.495	Positive charged surface: 314.031	Negative charged surface: 266.464	Volume: 305.125
Hydrophobic surface: 436.834	Hydrophilic surface: 143.661

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.