MMsINC Database Search


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MMsINC code: MMs01584092

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2cc(O)ccc2)C)c(OC)cc1

InChI:

InChI=1/C17H16ClNO5/c1-10(24-17(22)11-4-3-5-13(20)8-11)16(21)19-14-9-12(18)6-7-15(14)23-2/h3-10,20H,1-2H3,(H,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0082 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.51297	SlogP: 3.2382	Reactive groups: 0

Topological Properties
Globularity: 0.0654907	Sterimol/B1: 2.09386	Sterimol/B2: 3.46204	Sterimol/B3: 5.97315
Sterimol/B4: 7.4803	Sterimol/L: 16.9387

Surface and Volume Properties
Accessible surface: 612.488	Positive charged surface: 346.529	Negative charged surface: 265.959	Volume: 311.875
Hydrophobic surface: 467.615	Hydrophilic surface: 144.873

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.