MMsINC Database Search


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MMsINC code: MMs01271237

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)C(Oc1ccccc1)C

InChI:

InChI=1/C16H15ClN2O3/c1-11(22-14-8-3-2-4-9-14)15(20)18-19-16(21)12-6-5-7-13(17)10-12/h2-11H,1H3,(H,18,20)(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9751 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.72172	SlogP: 2.5685	Reactive groups: 0

Topological Properties
Globularity: 0.0264221	Sterimol/B1: 2.4042	Sterimol/B2: 2.58411	Sterimol/B3: 4.5261
Sterimol/B4: 6.49573	Sterimol/L: 18.49

Surface and Volume Properties
Accessible surface: 565.572	Positive charged surface: 271.915	Negative charged surface: 293.657	Volume: 288.875
Hydrophobic surface: 442.056	Hydrophilic surface: 123.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.