MMsINC Database Search


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MMsINC code: MMs01246002

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ccc(cc2)C)=O)cc1

InChI:

InChI=1/C17H16ClNO4/c1-12-2-6-14(7-3-12)19-16(20)10-23-17(21)11-22-15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4834 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -5.04807	SlogP: 3.20912	Reactive groups: 1

Topological Properties
Globularity: 0.00935938	Sterimol/B1: 2.57365	Sterimol/B2: 2.75577	Sterimol/B3: 2.88699
Sterimol/B4: 5.42475	Sterimol/L: 21.2983

Surface and Volume Properties
Accessible surface: 610.945	Positive charged surface: 329.236	Negative charged surface: 281.709	Volume: 303.875
Hydrophobic surface: 511.504	Hydrophilic surface: 99.441

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.