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MMsINC code: MMs01207686

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₄-

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)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.659 kcal/mol

Physical Properties
Molecular Weight: 343.746 g/mol	logS: -5.015	SlogP: 3.0014	Reactive groups: 0

Topological Properties
Globularity: 0.2263	Sterimol/B1: 2.308	Sterimol/B2: 2.42541	Sterimol/B3: 5.98258
Sterimol/B4: 6.94357	Sterimol/L: 15.3284

Surface and Volume Properties
Accessible surface: 544.663	Positive charged surface: 209.325	Negative charged surface: 332.567	Volume: 293.625
Hydrophobic surface: 336.032	Hydrophilic surface: 208.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01207685
COMGENEX-ZINC06775514