MMsINC Database Search


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MMsINC code: MMs00747285

Type: Neutral
Formula: C₁₂H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)C(=O)NCC(O)C)ccc1C

InChI:

InChI=1/C12H15ClN2O3/c1-7-3-4-9(5-10(7)13)15-12(18)11(17)14-6-8(2)16/h3-5,8,16H,6H2,1-2H3,(H,14,17)(H,15,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2682 kcal/mol

Physical Properties
Molecular Weight: 270.716 g/mol	logS: -2.77897	SlogP: 1.08392	Reactive groups: 0

Topological Properties
Globularity: 0.0249574	Sterimol/B1: 2.99307	Sterimol/B2: 3.2088	Sterimol/B3: 4.08268
Sterimol/B4: 4.80161	Sterimol/L: 16.9273

Surface and Volume Properties
Accessible surface: 512.4	Positive charged surface: 292.064	Negative charged surface: 220.336	Volume: 245.5
Hydrophobic surface: 346.11	Hydrophilic surface: 166.29

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.