MMsINC Database Search


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MMsINC code: MMs01556017

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C21H15ClN2O4/c1-12-19(20(24-28-12)14-7-2-4-8-16(14)22)21(26)27-11-18(25)15-10-23-17-9-5-3-6-13(15)17/h2-10,23H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.717 kcal/mol

Physical Properties
Molecular Weight: 394.814 g/mol	logS: -6.24497	SlogP: 4.82442	Reactive groups: 0

Topological Properties
Globularity: 0.120914	Sterimol/B1: 2.20191	Sterimol/B2: 4.28977	Sterimol/B3: 4.53111
Sterimol/B4: 10.2924	Sterimol/L: 16.2122

Surface and Volume Properties
Accessible surface: 651.424	Positive charged surface: 299.47	Negative charged surface: 346.251	Volume: 350.375
Hydrophobic surface: 525.732	Hydrophilic surface: 125.692

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.