MMsINC Database Search


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MMsINC code: MMs00676042

Type: Neutral
Formula: C₁₆H₁₂ClNO₇

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(Oc1c(OC)cc(cc1OC)C=O)=O

InChI:

InChI=1/C16H12ClNO7/c1-23-13-5-9(8-19)6-14(24-2)15(13)25-16(20)10-3-4-11(17)12(7-10)18(21)22/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.916 kcal/mol

Physical Properties
Molecular Weight: 365.725 g/mol	logS: -5.13033	SlogP: 3.2971	Reactive groups: 1

Topological Properties
Globularity: 0.0932669	Sterimol/B1: 2.34721	Sterimol/B2: 3.98104	Sterimol/B3: 4.94737
Sterimol/B4: 9.51645	Sterimol/L: 16.5509

Surface and Volume Properties
Accessible surface: 585.095	Positive charged surface: 327.207	Negative charged surface: 257.888	Volume: 300.875
Hydrophobic surface: 415.317	Hydrophilic surface: 169.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.