MMsINC Database Search


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MMsINC code: MMs02261449

Type: Neutral
Formula: C₁₄H₁₀ClNO₅

SMILES:

Clc1cc(-c2c(cccc2[N+](=O)[O-])C(O)=O)c(OC)cc1

InChI:

InChI=1/C14H10ClNO5/c1-21-12-6-5-8(15)7-10(12)13-9(14(17)18)3-2-4-11(13)16(19)20/h2-7H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1596 kcal/mol

Physical Properties
Molecular Weight: 307.689 g/mol	logS: -5.35556	SlogP: 3.622	Reactive groups: 0

Topological Properties
Globularity: 0.41782	Sterimol/B1: 2.45704	Sterimol/B2: 5.23062	Sterimol/B3: 5.88043
Sterimol/B4: 8.58667	Sterimol/L: 11.9657

Surface and Volume Properties
Accessible surface: 480.308	Positive charged surface: 238.935	Negative charged surface: 241.122	Volume: 252.625
Hydrophobic surface: 342.165	Hydrophilic surface: 138.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02261450
NCID-ZINC01610609