MMsINC Database Search


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MMsINC code: MMs00524548

Type: Neutral
Formula: C₁₅H₇Cl₂NO₅

SMILES:

Clc1cc(Cl)cc2c1Oc1c(C=C2)c(cc([N+](=O)[O-])c1)C(O)=O

InChI:

InChI=1/C15H7Cl2NO5/c16-8-3-7-1-2-10-11(15(19)20)5-9(18(21)22)6-13(10)23-14(7)12(17)4-8/h1-6H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.28 kcal/mol

Physical Properties
Molecular Weight: 352.129 g/mol	logS: -5.99758	SlogP: 4.8759	Reactive groups: 0

Topological Properties
Globularity: 0.0801156	Sterimol/B1: 3.50896	Sterimol/B2: 3.55336	Sterimol/B3: 5.21515
Sterimol/B4: 5.22155	Sterimol/L: 13.6729

Surface and Volume Properties
Accessible surface: 497.554	Positive charged surface: 177.64	Negative charged surface: 319.915	Volume: 269.125
Hydrophobic surface: 336.578	Hydrophilic surface: 160.976

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

MMs00524549
CHEMBLOCK-ZINC01432625