MMsINC Database Search


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MMsINC code: MMs00339207

Type: Neutral
Formula: C₁₄H₁₀ClNO₅

SMILES:

Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C(/[N+](=O)[O-])\C

InChI:

InChI=1/C14H10ClNO5/c1-8(16(19)20)6-10-3-5-13(21-10)9-2-4-12(15)11(7-9)14(17)18/h2-7H,1H3,(H,17,18)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9144 kcal/mol

Physical Properties
Molecular Weight: 307.689 g/mol	logS: -5.54832	SlogP: 3.9357	Reactive groups: 1

Topological Properties
Globularity: 0.00731239	Sterimol/B1: 2.17806	Sterimol/B2: 2.5454	Sterimol/B3: 3.8249
Sterimol/B4: 6.66372	Sterimol/L: 15.6226

Surface and Volume Properties
Accessible surface: 497.149	Positive charged surface: 211.992	Negative charged surface: 285.157	Volume: 257.25
Hydrophobic surface: 326.29	Hydrophilic surface: 170.859

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

MMs00339208
ASINEX-ZINC04471726