MMsINC Database Search


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MMsINC code: MMs03957629

Type: Neutral
Formula: C₁₄H₉ClN₂O₆

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(O)cc1C(O)=O

InChI:

InChI=1/C14H9ClN2O6/c15-10-3-1-7(5-12(10)17(22)23)13(19)16-11-4-2-8(18)6-9(11)14(20)21/h1-6,18H,(H,16,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6794 kcal/mol

Physical Properties
Molecular Weight: 336.687 g/mol	logS: -4.48684	SlogP: 2.9043	Reactive groups: 0

Topological Properties
Globularity: 0.01843	Sterimol/B1: 2.15702	Sterimol/B2: 3.22957	Sterimol/B3: 4.06564
Sterimol/B4: 5.65029	Sterimol/L: 15.9061

Surface and Volume Properties
Accessible surface: 502.311	Positive charged surface: 221.554	Negative charged surface: 280.756	Volume: 263.625
Hydrophobic surface: 267.038	Hydrophilic surface: 235.273

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03957630
VITASM-ZINC04695634