MMsINC Database Search


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MMsINC code: MMs01463621

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1ccccc1OCC(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C17H16ClNO5/c1-22-13-8-6-12(7-9-13)19-16(20)10-24-17(21)11-23-15-5-3-2-4-14(15)18/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)=100.993 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.62453	SlogP: 2.9093	Reactive groups: 1

Topological Properties
Globularity: 0.009662	Sterimol/B1: 2.53415	Sterimol/B2: 3.25499	Sterimol/B3: 3.52347
Sterimol/B4: 5.52858	Sterimol/L: 21.4655

Surface and Volume Properties
Accessible surface: 620.587	Positive charged surface: 365.026	Negative charged surface: 255.561	Volume: 310.125
Hydrophobic surface: 515.161	Hydrophilic surface: 105.426

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.