MMsINC Database Search


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MMsINC code: MMs00765495

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)/C(=N/OC(=O)COc1ccc(cc1)C)/N

InChI:

InChI=1/C16H15ClN2O3/c1-11-2-8-14(9-3-11)21-10-15(20)22-19-16(18)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.103 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -5.21326	SlogP: 2.89092	Reactive groups: 0

Topological Properties
Globularity: 0.00313898	Sterimol/B1: 2.37689	Sterimol/B2: 2.51228	Sterimol/B3: 3.76474
Sterimol/B4: 4.63219	Sterimol/L: 20.5884

Surface and Volume Properties
Accessible surface: 592.47	Positive charged surface: 307.698	Negative charged surface: 284.771	Volume: 290.25
Hydrophobic surface: 473.021	Hydrophilic surface: 119.449

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.