MMsINC Database Search


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MMsINC code: MMs00490764

Type: Neutral
Formula: C₁₇H₁₄ClNO₅

SMILES:

Clc1cc(C(=O)C)c(OC(=O)c2cccc(NC(=O)C)c2O)cc1

InChI:

InChI=1/C17H14ClNO5/c1-9(20)13-8-11(18)6-7-15(13)24-17(23)12-4-3-5-14(16(12)22)19-10(2)21/h3-8,22H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.813 kcal/mol

Physical Properties
Molecular Weight: 347.754 g/mol	logS: -4.393	SlogP: 3.4258	Reactive groups: 0

Topological Properties
Globularity: 0.0981104	Sterimol/B1: 2.29018	Sterimol/B2: 3.78415	Sterimol/B3: 4.65158
Sterimol/B4: 7.40171	Sterimol/L: 18.0423

Surface and Volume Properties
Accessible surface: 571.645	Positive charged surface: 302.322	Negative charged surface: 269.323	Volume: 301
Hydrophobic surface: 444.125	Hydrophilic surface: 127.52

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.