MMsINC Database Search


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MMsINC code: MMs01521618

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccccc1OC(C(=O)Nc1cc2OCCOc2cc1)C

InChI:

InChI=1/C17H16ClNO4/c1-11(23-14-5-3-2-4-13(14)18)17(20)19-12-6-7-15-16(10-12)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.404 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.74279	SlogP: 3.5172	Reactive groups: 0

Topological Properties
Globularity: 0.0503261	Sterimol/B1: 2.08372	Sterimol/B2: 3.21103	Sterimol/B3: 5.59854
Sterimol/B4: 5.64985	Sterimol/L: 18.31

Surface and Volume Properties
Accessible surface: 577.057	Positive charged surface: 341.755	Negative charged surface: 235.302	Volume: 300.5
Hydrophobic surface: 497.691	Hydrophilic surface: 79.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.