MMsINC Database Search


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MMsINC code: MMs00794876

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)Nc1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4642 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.63932	SlogP: 3.1072	Reactive groups: 0

Topological Properties
Globularity: 0.0163281	Sterimol/B1: 1.969	Sterimol/B2: 2.41309	Sterimol/B3: 3.58545
Sterimol/B4: 8.28863	Sterimol/L: 18.9384

Surface and Volume Properties
Accessible surface: 601.706	Positive charged surface: 333.624	Negative charged surface: 268.082	Volume: 304.125
Hydrophobic surface: 487.626	Hydrophilic surface: 114.08

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.