MMsINC Database Search


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

MMsINC code: MMs02005008

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

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

InChI:

InChI=1/C12H15NO4/c1-8-3-5-10(6-4-8)17-7-11(14)13-9(2)12(15)16/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1414 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -2.66525	SlogP: -0.37158	Reactive groups: 0

Topological Properties
Globularity: 0.0243899	Sterimol/B1: 2.90929	Sterimol/B2: 3.10011	Sterimol/B3: 3.70035
Sterimol/B4: 4.45459	Sterimol/L: 16.2908

Surface and Volume Properties
Accessible surface: 475.507	Positive charged surface: 270.637	Negative charged surface: 204.87	Volume: 226
Hydrophobic surface: 321.948	Hydrophilic surface: 153.559

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:

MMs02005007
IFLAB-ZINC03070332