MMsINC Database Search


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MMsINC code: MMs02692472

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1ccccc1C(=O)NNC(=O)COc1ccc(cc1C)C

InChI:

InChI=1/C17H17ClN2O3/c1-11-7-8-15(12(2)9-11)23-10-16(21)19-20-17(22)13-5-3-4-6-14(13)18/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.372 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -5.0289	SlogP: 2.79684	Reactive groups: 0

Topological Properties
Globularity: 0.00445239	Sterimol/B1: 2.51191	Sterimol/B2: 2.51226	Sterimol/B3: 4.06146
Sterimol/B4: 5.62956	Sterimol/L: 19.6846

Surface and Volume Properties
Accessible surface: 598.584	Positive charged surface: 322.453	Negative charged surface: 276.131	Volume: 307.375
Hydrophobic surface: 497.496	Hydrophilic surface: 101.088

Pharmacophoric Properties
Hydrogen bond donors: 2	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.