MMsINC Database Search


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MMsINC code: MMs01588319

Type: Neutral
Formula: C₁₆H₁₄ClFN₂O₃

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)Nc1cc(F)ccc1C)=O

InChI:

InChI=1/C16H14ClFN2O3/c1-9-2-4-11(18)7-14(9)20-15(21)8-23-16(22)12-5-3-10(17)6-13(12)19/h2-7H,8,19H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9462 kcal/mol

Physical Properties
Molecular Weight: 336.75 g/mol	logS: -4.67366	SlogP: 3.16522	Reactive groups: 0

Topological Properties
Globularity: 0.0148097	Sterimol/B1: 2.10161	Sterimol/B2: 2.21811	Sterimol/B3: 3.28828
Sterimol/B4: 6.89115	Sterimol/L: 17.841

Surface and Volume Properties
Accessible surface: 568.763	Positive charged surface: 296.986	Negative charged surface: 271.777	Volume: 289.75
Hydrophobic surface: 453.308	Hydrophilic surface: 115.455

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