MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01441061

Type: Neutral
Formula: C₁₇H₁₄ClNO₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2cc3OCOc3cc2)C)ccc1

InChI:

InChI=1/C17H14ClNO5/c1-10(16(20)19-13-4-2-3-12(18)8-13)24-17(21)11-5-6-14-15(7-11)23-9-22-14/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2808 kcal/mol

Physical Properties
Molecular Weight: 347.754 g/mol	logS: -4.77964	SlogP: 3.2527	Reactive groups: 0

Topological Properties
Globularity: 0.0483754	Sterimol/B1: 2.15177	Sterimol/B2: 2.41722	Sterimol/B3: 5.76838
Sterimol/B4: 6.65103	Sterimol/L: 19.3956

Surface and Volume Properties
Accessible surface: 591.854	Positive charged surface: 313.479	Negative charged surface: 278.375	Volume: 300.125
Hydrophobic surface: 448.993	Hydrophilic surface: 142.861

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.