MMsINC Database Search


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MMsINC code: MMs01680528

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄

SMILES:

Clc1c2c(nccc2)c(OCC(=O)Nc2cc(OC)cc(OC)c2)cc1

InChI:

InChI=1/C19H17ClN2O4/c1-24-13-8-12(9-14(10-13)25-2)22-18(23)11-26-17-6-5-16(20)15-4-3-7-21-19(15)17/h3-10H,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.58 kcal/mol

Physical Properties
Molecular Weight: 372.808 g/mol	logS: -4.85528	SlogP: 3.9229	Reactive groups: 0

Topological Properties
Globularity: 0.0184808	Sterimol/B1: 2.09512	Sterimol/B2: 2.51373	Sterimol/B3: 3.8491
Sterimol/B4: 7.39568	Sterimol/L: 19.2758

Surface and Volume Properties
Accessible surface: 633.202	Positive charged surface: 410.917	Negative charged surface: 216.704	Volume: 332.5
Hydrophobic surface: 541.211	Hydrophilic surface: 91.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.