MMsINC Database Search


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MMsINC code: MMs00919937

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)c1noc(c1)-c1ccccc1OC

InChI:

InChI=1/C18H15ClN2O3/c1-23-16-5-3-2-4-14(16)17-10-15(21-24-17)18(22)20-11-12-6-8-13(19)9-7-12/h2-10H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0624 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -5.27803	SlogP: 4.2	Reactive groups: 0

Topological Properties
Globularity: 0.0370408	Sterimol/B1: 2.38116	Sterimol/B2: 3.33978	Sterimol/B3: 3.96523
Sterimol/B4: 7.24826	Sterimol/L: 19.2043

Surface and Volume Properties
Accessible surface: 615.827	Positive charged surface: 334.578	Negative charged surface: 281.249	Volume: 313.125
Hydrophobic surface: 525.963	Hydrophilic surface: 89.864

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.