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MMsINC code: MMs01691588

Type: Neutral
Formula: C₁₈H₁₁ClN₂O₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])\C=C\c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C18H11ClN2O4/c19-15-8-6-11(9-17(15)21(24)25)5-7-12-10-14(18(22)23)13-3-1-2-4-16(13)20-12/h1-10H,(H,22,23)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2057 kcal/mol

Physical Properties
Molecular Weight: 354.749 g/mol	logS: -5.86754	SlogP: 4.665	Reactive groups: 0

Topological Properties
Globularity: 5.12045e-05	Sterimol/B1: 2.10138	Sterimol/B2: 2.11115	Sterimol/B3: 3.50771
Sterimol/B4: 7.45652	Sterimol/L: 17.1097

Surface and Volume Properties
Accessible surface: 567.581	Positive charged surface: 234.945	Negative charged surface: 327.1	Volume: 303.25
Hydrophobic surface: 387.477	Hydrophilic surface: 180.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01691589
ENAMINE-ZINC06650758