MMsINC Database Search


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

MMsINC code: MMs03140644

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(c1ccc(NC(=O)CC(CC(O)=O)C)cc1)c1ccccc1

InChI:

InChI=1/C18H19NO4/c1-13(12-18(21)22)11-17(20)19-14-7-9-16(10-8-14)23-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,19,20)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7366 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.84635	SlogP: 3.9183	Reactive groups: 0

Topological Properties
Globularity: 0.0357282	Sterimol/B1: 2.4917	Sterimol/B2: 3.24382	Sterimol/B3: 4.39228
Sterimol/B4: 5.92469	Sterimol/L: 18.9985

Surface and Volume Properties
Accessible surface: 579.068	Positive charged surface: 353.016	Negative charged surface: 226.052	Volume: 302.625
Hydrophobic surface: 434.973	Hydrophilic surface: 144.095

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03140645
PUBCHEM-ZINC04603387