MMsINC Database Search


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

MMsINC code: MMs01421972

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)COc2ccc(cc2)C=O)cc1

InChI:

InChI=1/C18H16ClNO5/c1-12-8-14(19)4-7-16(12)20-17(22)10-25-18(23)11-24-15-5-2-13(9-21)3-6-15/h2-9H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.692 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.74073	SlogP: 3.02162	Reactive groups: 1

Topological Properties
Globularity: 0.00840965	Sterimol/B1: 2.07457	Sterimol/B2: 2.22351	Sterimol/B3: 3.33328
Sterimol/B4: 6.72507	Sterimol/L: 21.4586

Surface and Volume Properties
Accessible surface: 631.533	Positive charged surface: 342.392	Negative charged surface: 289.14	Volume: 321.5
Hydrophobic surface: 482.046	Hydrophilic surface: 149.487

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.