MMsINC Database Search


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MMsINC code: MMs00850469

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-23-15-8-2-12(3-9-15)11-20-18(22)16-10-17(24-21-16)13-4-6-14(19)7-5-13/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)=75.7729 kcal/mol

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

Topological Properties
Globularity: 0.0288049	Sterimol/B1: 2.57646	Sterimol/B2: 2.99506	Sterimol/B3: 4.51124
Sterimol/B4: 6.13094	Sterimol/L: 21.287

Surface and Volume Properties
Accessible surface: 605.831	Positive charged surface: 326.211	Negative charged surface: 279.62	Volume: 311.875
Hydrophobic surface: 510.296	Hydrophilic surface: 95.535

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.