MMsINC Database Search


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MMsINC code: MMs01399440

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₄

SMILES:

Clc1ccc(Cl)nc1C(OCC(=O)c1cc(n(CCOC)c1C)C)=O

InChI:

InChI=1/C17H18Cl2N2O4/c1-10-8-12(11(2)21(10)6-7-24-3)14(22)9-25-17(23)16-13(18)4-5-15(19)20-16/h4-5,8H,6-7,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3783 kcal/mol

Physical Properties
Molecular Weight: 385.247 g/mol	logS: -3.64713	SlogP: 3.75924	Reactive groups: 0

Topological Properties
Globularity: 0.030059	Sterimol/B1: 2.38511	Sterimol/B2: 3.2194	Sterimol/B3: 3.85669
Sterimol/B4: 8.36827	Sterimol/L: 19.8235

Surface and Volume Properties
Accessible surface: 648.864	Positive charged surface: 358.242	Negative charged surface: 290.623	Volume: 339.625
Hydrophobic surface: 543.471	Hydrophilic surface: 105.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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.