MMsINC Database Search


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

MMsINC code: MMs00106379

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

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

InChI:

InChI=1/C18H19NO4/c1-13-5-9-15(10-6-13)23-16-11-7-14(8-12-16)19-17(20)3-2-4-18(21)22/h5-12H,2-4H2,1H3,(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)=54.1559 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -4.0655	SlogP: 2.64602	Reactive groups: 0

Topological Properties
Globularity: 0.0339568	Sterimol/B1: 2.40925	Sterimol/B2: 3.05851	Sterimol/B3: 4.02989
Sterimol/B4: 6.99058	Sterimol/L: 20.39

Surface and Volume Properties
Accessible surface: 600.067	Positive charged surface: 350.4	Negative charged surface: 249.668	Volume: 305.25
Hydrophobic surface: 456.927	Hydrophilic surface: 143.14

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

MMs00106378
ASINEX-ZINC00277203