MMsINC Database Search


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MMsINC code: MMs00043973

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ncccc1C(Oc1ccc(cc1)CC(=O)N)=O

InChI:

InChI=1/C14H11ClN2O3/c15-13-11(2-1-7-17-13)14(19)20-10-5-3-9(4-6-10)8-12(16)18/h1-7H,8H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -3.59994	SlogP: 1.98197	Reactive groups: 0

Topological Properties
Globularity: 0.0423061	Sterimol/B1: 2.43568	Sterimol/B2: 3.00104	Sterimol/B3: 3.82167
Sterimol/B4: 6.03784	Sterimol/L: 17.1554

Surface and Volume Properties
Accessible surface: 514.072	Positive charged surface: 294.198	Negative charged surface: 219.874	Volume: 254.25
Hydrophobic surface: 363.343	Hydrophilic surface: 150.729

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.