MMsINC Database Search


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MMsINC code: MMs01481254

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccc(OCCOC(=O)CNC(=O)c2ccccc2)cc1

InChI:

InChI=1/C17H16ClNO4/c18-14-6-8-15(9-7-14)22-10-11-23-16(20)12-19-17(21)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3456 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.51819	SlogP: 2.692	Reactive groups: 1

Topological Properties
Globularity: 0.0223894	Sterimol/B1: 2.83471	Sterimol/B2: 3.56899	Sterimol/B3: 3.92798
Sterimol/B4: 4.11584	Sterimol/L: 21.4581

Surface and Volume Properties
Accessible surface: 615.003	Positive charged surface: 327.068	Negative charged surface: 287.934	Volume: 304.375
Hydrophobic surface: 519.805	Hydrophilic surface: 95.198

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.