MMsINC Database Search


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MMsINC code: MMs00524549

Type: Ionized
Formula: C₁₅H₆Cl₂NO₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8683 kcal/mol

Physical Properties
Molecular Weight: 351.121 g/mol	logS: -6.25803	SlogP: 3.5412	Reactive groups: 0

Topological Properties
Globularity: 0.0705352	Sterimol/B1: 3.29651	Sterimol/B2: 3.58871	Sterimol/B3: 5.03437
Sterimol/B4: 5.45074	Sterimol/L: 13.9733

Surface and Volume Properties
Accessible surface: 501.668	Positive charged surface: 142.21	Negative charged surface: 359.458	Volume: 268.75
Hydrophobic surface: 340.41	Hydrophilic surface: 161.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00524548
CHEMBLOCK-ZINC01432625