MMsINC Database Search


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MMsINC code: MMs00829700

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(CC(=O)NC(C(=O)[O-])C)c1cc(ccc1)C

InChI:

InChI=1/C12H15NO4/c1-8-4-3-5-10(6-8)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)=54.0199 kcal/mol

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

Topological Properties
Globularity: 0.0255912	Sterimol/B1: 2.32236	Sterimol/B2: 2.65288	Sterimol/B3: 3.34463
Sterimol/B4: 5.74674	Sterimol/L: 16.1009

Surface and Volume Properties
Accessible surface: 479.5	Positive charged surface: 273.377	Negative charged surface: 206.123	Volume: 225.5
Hydrophobic surface: 324.848	Hydrophilic surface: 154.652

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:

MMs00829699
CHEMDIV-ZINC00040733