MMsINC Database Search


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MMsINC code: MMs01342788

Type: Neutral
Formula: C₁₆H₁₁Cl₂F₂NO₄

SMILES:

Clc1cc(cc(Cl)c1)C(OCC(=O)Nc1ccc(OC(F)F)cc1)=O

InChI:

InChI=1/C16H11Cl2F2NO4/c17-10-5-9(6-11(18)7-10)15(23)24-8-14(22)21-12-1-3-13(4-2-12)25-16(19)20/h1-7,16H,8H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0291 kcal/mol

Physical Properties
Molecular Weight: 390.169 g/mol	logS: -5.36587	SlogP: 4.8102	Reactive groups: 0

Topological Properties
Globularity: 0.0138476	Sterimol/B1: 2.12133	Sterimol/B2: 3.98019	Sterimol/B3: 4.65853
Sterimol/B4: 5.09356	Sterimol/L: 20.2515

Surface and Volume Properties
Accessible surface: 607.533	Positive charged surface: 253.664	Negative charged surface: 353.869	Volume: 305.375
Hydrophobic surface: 435.613	Hydrophilic surface: 171.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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.