MMsINC Database Search


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

MMsINC code: MMs00918536

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(C)c1ccc(cc1)CC(CC(=O)Nc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO4/c1-23-16-9-7-13(8-10-16)11-14(18(21)22)12-17(20)19-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2365 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.36141	SlogP: 1.63257	Reactive groups: 0

Topological Properties
Globularity: 0.0487317	Sterimol/B1: 3.04069	Sterimol/B2: 3.10954	Sterimol/B3: 4.29802
Sterimol/B4: 7.04063	Sterimol/L: 18.156

Surface and Volume Properties
Accessible surface: 568.963	Positive charged surface: 335.724	Negative charged surface: 233.24	Volume: 301.875
Hydrophobic surface: 458.186	Hydrophilic surface: 110.777

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

Parent related molecule:

MMs00918535
CHEMDIV-ZINC03902912