MMsINC Database Search


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MMsINC code: MMs02278871

Type: Neutral
Formula: C₁₆H₈ClNO₅

SMILES:

ClC1=C(C(=O)c2c(cccc2O)C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H8ClNO5/c17-14-12(8-4-6-9(7-5-8)18(22)23)16(21)13-10(15(14)20)2-1-3-11(13)19/h1-7,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8162 kcal/mol

Physical Properties
Molecular Weight: 329.695 g/mol	logS: -5.68596	SlogP: 3.4384	Reactive groups: 1

Topological Properties
Globularity: 0.0612297	Sterimol/B1: 3.28563	Sterimol/B2: 3.71421	Sterimol/B3: 4.60733
Sterimol/B4: 5.05933	Sterimol/L: 15.6834

Surface and Volume Properties
Accessible surface: 500.875	Positive charged surface: 206.678	Negative charged surface: 294.196	Volume: 265.625
Hydrophobic surface: 312.106	Hydrophilic surface: 188.769

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.