MMsINC Database Search


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MMsINC code: MMs01405732

Type: Neutral
Formula: C₁₄H₁₀ClFN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1ccc(F)cc1

InChI:

InChI=1/C14H10ClFN2O3/c15-10-3-6-12(17-7-10)18-13(19)8-21-14(20)9-1-4-11(16)5-2-9/h1-7H,8H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3866 kcal/mol

Physical Properties
Molecular Weight: 308.696 g/mol	logS: -3.84543	SlogP: 2.6696	Reactive groups: 0

Topological Properties
Globularity: 0.00291374	Sterimol/B1: 2.28456	Sterimol/B2: 2.4645	Sterimol/B3: 3.13551
Sterimol/B4: 5.33392	Sterimol/L: 17.8254

Surface and Volume Properties
Accessible surface: 527.881	Positive charged surface: 267.467	Negative charged surface: 260.414	Volume: 256.625
Hydrophobic surface: 427.736	Hydrophilic surface: 100.145

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.