MMsINC Database Search


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MMsINC code: MMs00806683

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C19H15ClN2O4/c1-11-17(18(22-26-11)14-4-2-3-5-15(14)20)19(25)21-13-8-6-12(7-9-13)10-16(23)24/h2-9H,10H2,1H3,(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.202 kcal/mol

Physical Properties
Molecular Weight: 370.792 g/mol	logS: -5.47495	SlogP: 4.18279	Reactive groups: 0

Topological Properties
Globularity: 0.0797171	Sterimol/B1: 2.28511	Sterimol/B2: 3.6874	Sterimol/B3: 4.18954
Sterimol/B4: 10.221	Sterimol/L: 16.3622

Surface and Volume Properties
Accessible surface: 610.618	Positive charged surface: 305.425	Negative charged surface: 305.192	Volume: 328.25
Hydrophobic surface: 466.685	Hydrophilic surface: 143.933

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00806684
CHEMBRIDGE-ZINC04868771