MMsINC Database Search


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MMsINC code: MMs00187432

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C20H17ClN2O4/c1-3-26-20(25)14-9-5-7-11-16(14)22-19(24)17-12(2)27-23-18(17)13-8-4-6-10-15(13)21/h4-11H,3H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.14 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -6.15302	SlogP: 4.73242	Reactive groups: 0

Topological Properties
Globularity: 0.260847	Sterimol/B1: 2.75207	Sterimol/B2: 5.27525	Sterimol/B3: 6.47621
Sterimol/B4: 7.73057	Sterimol/L: 13.9875

Surface and Volume Properties
Accessible surface: 615.26	Positive charged surface: 329.912	Negative charged surface: 285.348	Volume: 345
Hydrophobic surface: 533.475	Hydrophilic surface: 81.785

Pharmacophoric Properties
Hydrogen bond donors: 1	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.