MMsINC Database Search


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

MMsINC code: MMs00837511

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(C)c1ccc(NC(=O)C(Cc2ccccc2)CC(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9197 kcal/mol

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

Topological Properties
Globularity: 0.0463453	Sterimol/B1: 2.58151	Sterimol/B2: 3.43601	Sterimol/B3: 4.4511
Sterimol/B4: 5.88897	Sterimol/L: 18.5537

Surface and Volume Properties
Accessible surface: 562.362	Positive charged surface: 330.166	Negative charged surface: 232.195	Volume: 301.625
Hydrophobic surface: 459.354	Hydrophilic surface: 103.008

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:

MMs00837510
CHEMDIV-ZINC00192120