MMsINC Database Search


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MMsINC code: MMs01480535

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1ccccc1C(OCC(=O)Nc1cc(OC)ccc1OC)=O

InChI:

InChI=1/C17H16ClNO5/c1-22-11-7-8-15(23-2)14(9-11)19-16(20)10-24-17(21)12-5-3-4-6-13(12)18/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.063 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.59809	SlogP: 3.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0150536	Sterimol/B1: 2.55271	Sterimol/B2: 2.67148	Sterimol/B3: 3.27102
Sterimol/B4: 9.29331	Sterimol/L: 16.8535

Surface and Volume Properties
Accessible surface: 604.306	Positive charged surface: 387.543	Negative charged surface: 216.763	Volume: 311.375
Hydrophobic surface: 516.7	Hydrophilic surface: 87.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.