MMsINC Database Search


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MMsINC code: MMs01236157

Type: Neutral
Formula: C₁₉H₁₄ClFN₂O₅

SMILES:

Clc1cc(NC(=O)COC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)ccc1F

InChI:

InChI=1/C19H14ClFN2O5/c1-10(23-17(25)12-4-2-3-5-13(12)18(23)26)19(27)28-9-16(24)22-11-6-7-15(21)14(20)8-11/h2-8,10H,9H2,1H3,(H,22,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6115 kcal/mol

Physical Properties
Molecular Weight: 404.781 g/mol	logS: -5.69581	SlogP: 2.6455	Reactive groups: 0

Topological Properties
Globularity: 0.0344293	Sterimol/B1: 2.09527	Sterimol/B2: 2.40998	Sterimol/B3: 5.1163
Sterimol/B4: 5.84741	Sterimol/L: 20.6958

Surface and Volume Properties
Accessible surface: 635.827	Positive charged surface: 311.245	Negative charged surface: 324.583	Volume: 336.625
Hydrophobic surface: 479.099	Hydrophilic surface: 156.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.