MMsINC Database Search


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MMsINC code: MMs00740092

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1nc(cc(n1)-c1ccc(OC)cc1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H17ClN2O3/c1-23-14-7-4-12(5-8-14)15-11-16(22-19(20)21-15)13-6-9-17(24-2)18(10-13)25-3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.707 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -6.56527	SlogP: 4.4898	Reactive groups: 1

Topological Properties
Globularity: 0.00624476	Sterimol/B1: 2.44855	Sterimol/B2: 2.55957	Sterimol/B3: 3.46115
Sterimol/B4: 9.07863	Sterimol/L: 17.6868

Surface and Volume Properties
Accessible surface: 620.359	Positive charged surface: 381.665	Negative charged surface: 227.606	Volume: 327.375
Hydrophobic surface: 555.849	Hydrophilic surface: 64.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.