MMsINC Database Search


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MMsINC code: MMs00606815

Type: Neutral
Formula: C₁₆H₁₂ClNO₆

SMILES:

Clc1cc(cc(OCC)c1OC(=O)c1ccc([N+](=O)[O-])cc1)C=O

InChI:

InChI=1/C16H12ClNO6/c1-2-23-14-8-10(9-19)7-13(17)15(14)24-16(20)11-3-5-12(6-4-11)18(21)22/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.644 kcal/mol

Physical Properties
Molecular Weight: 349.726 g/mol	logS: -5.40716	SlogP: 3.6786	Reactive groups: 1

Topological Properties
Globularity: 0.0662591	Sterimol/B1: 2.29878	Sterimol/B2: 3.59717	Sterimol/B3: 3.87347
Sterimol/B4: 9.4391	Sterimol/L: 16.6298

Surface and Volume Properties
Accessible surface: 576	Positive charged surface: 268.851	Negative charged surface: 307.149	Volume: 291.875
Hydrophobic surface: 383.689	Hydrophilic surface: 192.311

Pharmacophoric Properties
Hydrogen bond donors: 0	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.