MMsINC Database Search


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MMsINC code: MMs01410280

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

Clc1cc(ccc1)C(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

InChI=1/C17H14ClNO4/c1-11(20)14-7-2-3-8-15(14)19-16(21)10-23-17(22)12-5-4-6-13(18)9-12/h2-9H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4656 kcal/mol

Physical Properties
Molecular Weight: 331.755 g/mol	logS: -4.8096	SlogP: 3.3381	Reactive groups: 0

Topological Properties
Globularity: 0.0247757	Sterimol/B1: 2.56332	Sterimol/B2: 2.5737	Sterimol/B3: 4.05172
Sterimol/B4: 7.11669	Sterimol/L: 17.0838

Surface and Volume Properties
Accessible surface: 575.084	Positive charged surface: 290.051	Negative charged surface: 285.033	Volume: 295.875
Hydrophobic surface: 470.922	Hydrophilic surface: 104.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.