MMsINC Database Search


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MMsINC code: MMs01208307

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₄-

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0543 kcal/mol

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

Topological Properties
Globularity: 0.248394	Sterimol/B1: 3.35955	Sterimol/B2: 5.55392	Sterimol/B3: 5.641
Sterimol/B4: 5.90964	Sterimol/L: 13.3032

Surface and Volume Properties
Accessible surface: 547.58	Positive charged surface: 211.177	Negative charged surface: 333.355	Volume: 295
Hydrophobic surface: 336.747	Hydrophilic surface: 210.833

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

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Parent related molecule:

MMs01208306
COMGENEX-ZINC06776098