MMsINC Database Search


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MMsINC code: MMs01685569

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₄

SMILES:

Clc1ncccc1C(OCc1nc2c(cccc2)c(C)c1C(OC)=O)=O

InChI:

InChI=1/C19H15ClN2O4/c1-11-12-6-3-4-8-14(12)22-15(16(11)19(24)25-2)10-26-18(23)13-7-5-9-21-17(13)20/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.779 kcal/mol

Physical Properties
Molecular Weight: 370.792 g/mol	logS: -4.91903	SlogP: 4.00162	Reactive groups: 0

Topological Properties
Globularity: 0.122989	Sterimol/B1: 3.73298	Sterimol/B2: 3.92648	Sterimol/B3: 5.11345
Sterimol/B4: 7.32321	Sterimol/L: 15.9755

Surface and Volume Properties
Accessible surface: 603.194	Positive charged surface: 342.607	Negative charged surface: 255.277	Volume: 327.5
Hydrophobic surface: 504.111	Hydrophilic surface: 99.083

Pharmacophoric Properties
Hydrogen bond donors: 0	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.