MMsINC Database Search


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MMsINC code: MMs01399499

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₄

SMILES:

Clc1ccc(Cl)nc1C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C17H16Cl2N2O4/c1-24-12-4-2-11(3-5-12)8-9-20-15(22)10-25-17(23)16-13(18)6-7-14(19)21-16/h2-7H,8-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7322 kcal/mol

Physical Properties
Molecular Weight: 383.231 g/mol	logS: -4.49355	SlogP: 2.91267	Reactive groups: 0

Topological Properties
Globularity: 0.0272356	Sterimol/B1: 2.88932	Sterimol/B2: 4.32452	Sterimol/B3: 4.57585
Sterimol/B4: 5.76244	Sterimol/L: 21.2174

Surface and Volume Properties
Accessible surface: 657.754	Positive charged surface: 359.826	Negative charged surface: 297.928	Volume: 329.625
Hydrophobic surface: 534.583	Hydrophilic surface: 123.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.