MMsINC Database Search


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MMsINC code: MMs01647472

Type: Neutral
Formula: C₁₉H₁₄ClFN₂O₅

SMILES:

Clc1cc(F)c(NC(=O)COC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C19H14ClFN2O5/c20-11-5-6-15(14(21)9-11)22-16(24)10-28-17(25)7-8-23-18(26)12-3-1-2-4-13(12)19(23)27/h1-6,9H,7-8,10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.753 kcal/mol

Physical Properties
Molecular Weight: 404.781 g/mol	logS: -5.25052	SlogP: 2.6471	Reactive groups: 1

Topological Properties
Globularity: 0.034216	Sterimol/B1: 3.12893	Sterimol/B2: 3.44928	Sterimol/B3: 5.0567
Sterimol/B4: 5.44111	Sterimol/L: 21.558

Surface and Volume Properties
Accessible surface: 655.334	Positive charged surface: 322.894	Negative charged surface: 332.44	Volume: 338.25
Hydrophobic surface: 494.778	Hydrophilic surface: 160.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.