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MMsINC code: MMs00025479

Type: Ionized
Formula: C₁₄H₁₃ClNO₇-

SMILES:

Clc1cc2[nH]cc(OC3OC(C(=O)[O-])C(O)C(O)C3O)c2cc1

InChI:

InChI=1/C14H14ClNO7/c15-5-1-2-6-7(3-5)16-4-8(6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,16-19H,(H,20,21)/p-1/t9-,10-,11+,12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3081 kcal/mol

Physical Properties
Molecular Weight: 342.711 g/mol	logS: -2.28033	SlogP: -1.2424	Reactive groups: 0

Topological Properties
Globularity: 0.0395118	Sterimol/B1: 2.2984	Sterimol/B2: 3.22513	Sterimol/B3: 3.59689
Sterimol/B4: 6.49598	Sterimol/L: 16.1832

Surface and Volume Properties
Accessible surface: 524.787	Positive charged surface: 251.384	Negative charged surface: 267.197	Volume: 272
Hydrophobic surface: 285.82	Hydrophilic surface: 238.967

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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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Parent related molecule:

MMs00025478
ALFAAESAR-ZINC05225545