MMsINC Database Search


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

MMsINC code: MMs00752932

Type: Neutral
Formula: C₂₁H₁₄ClNO₄

SMILES:

Clc1ccc(NC(=O)COc2cc3OC(=O)c4c(-c3cc2)cccc4)cc1

InChI:

InChI=1/C21H14ClNO4/c22-13-5-7-14(8-6-13)23-20(24)12-26-15-9-10-17-16-3-1-2-4-18(16)21(25)27-19(17)11-15/h1-11H,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.602 kcal/mol

Physical Properties
Molecular Weight: 379.799 g/mol	logS: -7.47266	SlogP: 4.5571	Reactive groups: 0

Topological Properties
Globularity: 0.00977503	Sterimol/B1: 2.44701	Sterimol/B2: 2.46917	Sterimol/B3: 3.19509
Sterimol/B4: 6.37527	Sterimol/L: 21.7833

Surface and Volume Properties
Accessible surface: 633.681	Positive charged surface: 297.508	Negative charged surface: 325.23	Volume: 330.5
Hydrophobic surface: 518.578	Hydrophilic surface: 115.103

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.