MMsINC Database Search


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

MMsINC code: MMs02401522

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(CC)C(=O)[O-]

InChI:

InChI=1/C12H15NO4/c1-2-10(11(14)15)13-12(16)17-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6481 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -2.3931	SlogP: 0.7077	Reactive groups: 0

Topological Properties
Globularity: 0.089376	Sterimol/B1: 2.25312	Sterimol/B2: 3.48927	Sterimol/B3: 3.65645
Sterimol/B4: 6.01966	Sterimol/L: 14.2171

Surface and Volume Properties
Accessible surface: 478.192	Positive charged surface: 273.304	Negative charged surface: 204.888	Volume: 227.75
Hydrophobic surface: 322.564	Hydrophilic surface: 155.628

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

MMs02401521
NCID-ZINC04762227