MMsINC Database Search


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MMsINC code: MMs01657763

Type: Neutral
Formula: C₁₈H₁₆ClFN₂O₆

SMILES:

Clc1ccc(OCC(=O)NNC(=O)COC(=O)c2ccc(OC)cc2F)cc1

InChI:

InChI=1/C18H16ClFN2O6/c1-26-13-6-7-14(15(20)8-13)18(25)28-10-17(24)22-21-16(23)9-27-12-4-2-11(19)3-5-12/h2-8H,9-10H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.274 kcal/mol

Physical Properties
Molecular Weight: 410.785 g/mol	logS: -5.14804	SlogP: 1.8709	Reactive groups: 0

Topological Properties
Globularity: 0.00255064	Sterimol/B1: 2.37533	Sterimol/B2: 2.37737	Sterimol/B3: 3.35125
Sterimol/B4: 5.22335	Sterimol/L: 25.1175

Surface and Volume Properties
Accessible surface: 688.668	Positive charged surface: 377.727	Negative charged surface: 310.942	Volume: 344.25
Hydrophobic surface: 523.028	Hydrophilic surface: 165.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.