MMsINC Database Search


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

MMsINC code: MMs01584711

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1ccccc1OC)C

InChI:

InChI=1/C18H18ClNO4/c1-12(13-6-5-7-14(19)10-13)20-17(21)11-24-18(22)15-8-3-4-9-16(15)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.375 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.81896	SlogP: 3.4783	Reactive groups: 0

Topological Properties
Globularity: 0.0336271	Sterimol/B1: 2.17961	Sterimol/B2: 3.40134	Sterimol/B3: 5.25839
Sterimol/B4: 6.94276	Sterimol/L: 17.9528

Surface and Volume Properties
Accessible surface: 624.082	Positive charged surface: 362.574	Negative charged surface: 261.508	Volume: 321.375
Hydrophobic surface: 527.452	Hydrophilic surface: 96.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.