MMsINC Database Search


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MMsINC code: MMs01588322

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)c1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C17H16ClNO5/c1-22-15-6-3-10(7-16(15)23-2)14(20)9-24-17(21)12-5-4-11(18)8-13(12)19/h3-8H,9,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.455 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.42179	SlogP: 2.9791	Reactive groups: 0

Topological Properties
Globularity: 0.00578529	Sterimol/B1: 1.97718	Sterimol/B2: 2.39136	Sterimol/B3: 2.51525
Sterimol/B4: 7.56366	Sterimol/L: 19.2695

Surface and Volume Properties
Accessible surface: 602.219	Positive charged surface: 377.851	Negative charged surface: 224.367	Volume: 310.25
Hydrophobic surface: 468.717	Hydrophilic surface: 133.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.