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MMsINC code: MMs01208306

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄

SMILES:

Clc1cc2c([nH]cc2C(CC(O)=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C17H13ClN2O4/c18-11-4-5-16-14(7-11)15(9-19-16)13(8-17(21)22)10-2-1-3-12(6-10)20(23)24/h1-7,9,13,19H,8H2,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5011 kcal/mol

Physical Properties
Molecular Weight: 344.754 g/mol	logS: -4.75455	SlogP: 4.3361	Reactive groups: 0

Topological Properties
Globularity: 0.281249	Sterimol/B1: 2.50698	Sterimol/B2: 4.54808	Sterimol/B3: 6.18006
Sterimol/B4: 7.09146	Sterimol/L: 13.8463

Surface and Volume Properties
Accessible surface: 550.908	Positive charged surface: 233.731	Negative charged surface: 312.971	Volume: 294.625
Hydrophobic surface: 343.444	Hydrophilic surface: 207.464

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01208307
COMGENEX-ZINC06776098