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MMsINC code: MMs01207683

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄

SMILES:

Clc1cc(ccc1)C(CC(O)=O)c1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C17H13ClN2O4/c18-11-3-1-2-10(6-11)13(8-17(21)22)15-9-19-16-5-4-12(20(23)24)7-14(15)16/h1-7,9,13,19H,8H2,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3337 kcal/mol

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

Topological Properties
Globularity: 0.288398	Sterimol/B1: 2.18689	Sterimol/B2: 3.41316	Sterimol/B3: 6.0328
Sterimol/B4: 8.07614	Sterimol/L: 14.2946

Surface and Volume Properties
Accessible surface: 545.09	Positive charged surface: 233.602	Negative charged surface: 308.979	Volume: 295.75
Hydrophobic surface: 343.515	Hydrophilic surface: 201.575

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

MMs01207684
COMGENEX-ZINC06775513