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MMsINC code: MMs01976394

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₂-

SMILES:

Clc1cc(C)c(Nc2cc(nc3c2cc(cc3)C(=O)[O-])C)cc1

InChI:

InChI=1/C18H15ClN2O2/c1-10-7-13(19)4-6-15(10)21-17-8-11(2)20-16-5-3-12(18(22)23)9-14(16)17/h3-9H,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2651 kcal/mol

Physical Properties
Molecular Weight: 325.775 g/mol	logS: -5.03174	SlogP: 3.61214	Reactive groups: 0

Topological Properties
Globularity: 0.0940484	Sterimol/B1: 2.30591	Sterimol/B2: 3.84173	Sterimol/B3: 5.3261
Sterimol/B4: 8.19957	Sterimol/L: 15.3004

Surface and Volume Properties
Accessible surface: 559.317	Positive charged surface: 261.71	Negative charged surface: 292.589	Volume: 299.5
Hydrophobic surface: 449.492	Hydrophilic surface: 109.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01976393
IFLAB-ZINC00151367