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MMsINC code: MMs02598893

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₄

SMILES:

Clc1ccc2c(ncc(C(O)=O)c2Nc2ccc(cc2)C(O)=O)c1C

InChI:

InChI=1/C18H13ClN2O4/c1-9-14(19)7-6-12-15(9)20-8-13(18(24)25)16(12)21-11-4-2-10(3-5-11)17(22)23/h2-8H,1H3,(H,20,21)(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3733 kcal/mol

Physical Properties
Molecular Weight: 356.765 g/mol	logS: -4.4273	SlogP: 4.33662	Reactive groups: 0

Topological Properties
Globularity: 0.148836	Sterimol/B1: 3.04154	Sterimol/B2: 4.63317	Sterimol/B3: 5.02726
Sterimol/B4: 7.62287	Sterimol/L: 14.9987

Surface and Volume Properties
Accessible surface: 555.222	Positive charged surface: 305.945	Negative charged surface: 246.403	Volume: 308.125
Hydrophobic surface: 350.143	Hydrophilic surface: 205.079

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02598894
OTAVA-ZINC05510742