MMsINC Database Search


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MMsINC code: MMs03040550

Type: Neutral
Formula: C₁₈H₁₄ClFN₂O₂

SMILES:

Clc1cccc(F)c1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H14ClFN2O2/c19-11-5-3-6-12(20)15(11)17-16-10(8-14(22-17)18(23)24)9-4-1-2-7-13(9)21-16/h1-7,14,17,21-22H,8H2,(H,23,24)/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6873 kcal/mol

Physical Properties
Molecular Weight: 344.773 g/mol	logS: -4.54508	SlogP: 3.74417	Reactive groups: 0

Topological Properties
Globularity: 0.143939	Sterimol/B1: 3.70757	Sterimol/B2: 3.74071	Sterimol/B3: 5.3072
Sterimol/B4: 8.81692	Sterimol/L: 13.5896

Surface and Volume Properties
Accessible surface: 537.035	Positive charged surface: 263.51	Negative charged surface: 268.562	Volume: 297.25
Hydrophobic surface: 419.234	Hydrophilic surface: 117.801

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.