MMsINC Database Search


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MMsINC code: MMs01450906

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1N)C(OCC(=O)Nc1ccccc1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4575 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.37868	SlogP: 3.02612	Reactive groups: 0

Topological Properties
Globularity: 0.011053	Sterimol/B1: 2.05104	Sterimol/B2: 2.21991	Sterimol/B3: 3.30268
Sterimol/B4: 6.68069	Sterimol/L: 17.8854

Surface and Volume Properties
Accessible surface: 561.539	Positive charged surface: 308.76	Negative charged surface: 252.779	Volume: 289.125
Hydrophobic surface: 435.122	Hydrophilic surface: 126.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.