MMsINC Database Search


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MMsINC code: MMs01387601

Type: Neutral
Formula: C₁₇H₁₀ClNO₈

SMILES:

Clc1cc(C(OCC2=CC(Oc3c2cc(O)c(O)c3)=O)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H10ClNO8/c18-9-1-2-12(19(24)25)11(4-9)17(23)26-7-8-3-16(22)27-15-6-14(21)13(20)5-10(8)15/h1-6,20-21H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.601 kcal/mol

Physical Properties
Molecular Weight: 391.719 g/mol	logS: -5.75728	SlogP: 2.8188	Reactive groups: 0

Topological Properties
Globularity: 0.0370266	Sterimol/B1: 3.56751	Sterimol/B2: 3.60654	Sterimol/B3: 4.97386
Sterimol/B4: 5.3583	Sterimol/L: 17.1569

Surface and Volume Properties
Accessible surface: 583.615	Positive charged surface: 250.284	Negative charged surface: 333.331	Volume: 307.875
Hydrophobic surface: 322.409	Hydrophilic surface: 261.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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.