MMsINC Database Search


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

MMsINC code: MMs00867944

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(CCCC(=O)Nc1ccc(cc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C18H19NO4/c1-13-4-10-16(11-5-13)23-12-2-3-17(20)19-15-8-6-14(7-9-15)18(21)22/h4-11H,2-3,12H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6762 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -4.21915	SlogP: 2.15622	Reactive groups: 0

Topological Properties
Globularity: 0.0049639	Sterimol/B1: 2.38151	Sterimol/B2: 2.5194	Sterimol/B3: 3.41922
Sterimol/B4: 4.51081	Sterimol/L: 21.7236

Surface and Volume Properties
Accessible surface: 610.815	Positive charged surface: 347.213	Negative charged surface: 263.602	Volume: 305.625
Hydrophobic surface: 468.936	Hydrophilic surface: 141.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00867943
CHEMDIV-ZINC01773339