MMsINC Database Search


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MMsINC code: MMs03040549

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7456 kcal/mol

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

Topological Properties
Globularity: 0.139549	Sterimol/B1: 2.97886	Sterimol/B2: 4.59459	Sterimol/B3: 4.96247
Sterimol/B4: 5.55086	Sterimol/L: 13.8236

Surface and Volume Properties
Accessible surface: 528.845	Positive charged surface: 267.199	Negative charged surface: 256.762	Volume: 292.75
Hydrophobic surface: 407.931	Hydrophilic surface: 120.914

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.