MMsINC Database Search


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MMsINC code: MMs00125912

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)COc1ccccc1C

InChI:

InChI=1/C14H13ClN2O2/c1-10-4-2-3-5-12(10)19-9-14(18)17-13-7-6-11(15)8-16-13/h2-8H,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4309 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.37957	SlogP: 3.06092	Reactive groups: 0

Topological Properties
Globularity: 0.00634441	Sterimol/B1: 2.05454	Sterimol/B2: 2.32604	Sterimol/B3: 2.51719
Sterimol/B4: 6.68307	Sterimol/L: 17.2883

Surface and Volume Properties
Accessible surface: 512.747	Positive charged surface: 287.958	Negative charged surface: 224.79	Volume: 253.875
Hydrophobic surface: 448.014	Hydrophilic surface: 64.733

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.