MMsINC Database Search


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

MMsINC code: MMs03684484

Type: Ionized
Formula: C₁₄H₁₆NO₄-

SMILES:

O=C(C(=O)NC(CC(C)C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H17NO4/c1-9(2)8-11(14(18)19)15-13(17)12(16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,15,17)(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4605 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -3.67807	SlogP: 0.1501	Reactive groups: 0

Topological Properties
Globularity: 0.121661	Sterimol/B1: 2.13563	Sterimol/B2: 3.26588	Sterimol/B3: 5.37663
Sterimol/B4: 6.14482	Sterimol/L: 14.7215

Surface and Volume Properties
Accessible surface: 497.371	Positive charged surface: 267.251	Negative charged surface: 230.12	Volume: 254.25
Hydrophobic surface: 320.088	Hydrophilic surface: 177.283

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:

MMs03684483
PUBCHEM-ZINC06358110