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MMsINC code: MMs02604746

Type: Ionized
Formula: C₁₇H₉ClN₂O₄-2

SMILES:

Clc1cc(Nc2c3cc(ccc3ncc2C(=O)[O-])C(=O)[O-])ccc1

InChI:

InChI=1/C17H11ClN2O4/c18-10-2-1-3-11(7-10)20-15-12-6-9(16(21)22)4-5-14(12)19-8-13(15)17(23)24/h1-8H,(H,19,20)(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2849 kcal/mol

Physical Properties
Molecular Weight: 340.722 g/mol	logS: -4.78773	SlogP: 1.3588	Reactive groups: 0

Topological Properties
Globularity: 0.0995348	Sterimol/B1: 2.54356	Sterimol/B2: 5.13684	Sterimol/B3: 6.32883
Sterimol/B4: 6.90293	Sterimol/L: 12.4833

Surface and Volume Properties
Accessible surface: 517.104	Positive charged surface: 210.549	Negative charged surface: 303.5	Volume: 284.75
Hydrophobic surface: 334.524	Hydrophilic surface: 182.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02604745
OTAVA-ZINC05610184