MMsINC Database Search


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MMsINC code: MMs00102830

Type: Neutral
Formula: C₁₅H₁₀ClNO₅

SMILES:

Clc1cc(C(=O)C)c(OC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C15H10ClNO5/c1-9(18)13-8-11(16)5-6-14(13)22-15(19)10-3-2-4-12(7-10)17(20)21/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6562 kcal/mol

Physical Properties
Molecular Weight: 319.7 g/mol	logS: -5.33573	SlogP: 3.67	Reactive groups: 0

Topological Properties
Globularity: 0.109861	Sterimol/B1: 2.26618	Sterimol/B2: 4.40629	Sterimol/B3: 4.47795
Sterimol/B4: 7.55933	Sterimol/L: 16.2568

Surface and Volume Properties
Accessible surface: 519.204	Positive charged surface: 207.264	Negative charged surface: 311.94	Volume: 266
Hydrophobic surface: 387.579	Hydrophilic surface: 131.625

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.