MMsINC Database Search


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MMsINC code: MMs01887821

Type: Neutral
Formula: C₁₄H₁₀ClNO₅

SMILES:

Clc1cc([N+](=O)[O-])c(OCc2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C14H10ClNO5/c15-11-5-6-13(12(7-11)16(19)20)21-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6339 kcal/mol

Physical Properties
Molecular Weight: 307.689 g/mol	logS: -4.69708	SlogP: 3.7918	Reactive groups: 0

Topological Properties
Globularity: 0.0665096	Sterimol/B1: 2.48286	Sterimol/B2: 3.33143	Sterimol/B3: 4.83191
Sterimol/B4: 5.82173	Sterimol/L: 17.1598

Surface and Volume Properties
Accessible surface: 510.053	Positive charged surface: 213.856	Negative charged surface: 296.197	Volume: 252.375
Hydrophobic surface: 336.848	Hydrophilic surface: 173.205

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

MMs01887822
IBS-ZINC04652080