MMsINC Database Search


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MMsINC code: MMs01552764

Type: Neutral
Formula: C₁₇H₁₆ClNO₆

SMILES:

Clc1cc(C(OCC(=O)Nc2cc(OC)ccc2OC)=O)c(O)cc1

InChI:

InChI=1/C17H16ClNO6/c1-23-11-4-6-15(24-2)13(8-11)19-16(21)9-25-17(22)12-7-10(18)3-5-14(12)20/h3-8,20H,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.606 kcal/mol

Physical Properties
Molecular Weight: 365.769 g/mol	logS: -4.23614	SlogP: 2.8583	Reactive groups: 0

Topological Properties
Globularity: 0.0174169	Sterimol/B1: 2.48261	Sterimol/B2: 2.55059	Sterimol/B3: 3.61798
Sterimol/B4: 9.26578	Sterimol/L: 16.8608

Surface and Volume Properties
Accessible surface: 621.262	Positive charged surface: 399.405	Negative charged surface: 221.858	Volume: 319.75
Hydrophobic surface: 487.522	Hydrophilic surface: 133.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.