MMsINC Database Search


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MMsINC code: MMs00833542

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

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

InChI:

InChI=1/C11H13NO4/c1-8(11(14)15)12-10(13)7-16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8033 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -2.19133	SlogP: -0.68	Reactive groups: 0

Topological Properties
Globularity: 0.0282354	Sterimol/B1: 2.41037	Sterimol/B2: 2.9523	Sterimol/B3: 3.60468
Sterimol/B4: 4.9669	Sterimol/L: 15.3148

Surface and Volume Properties
Accessible surface: 446.158	Positive charged surface: 246.03	Negative charged surface: 200.129	Volume: 206.875
Hydrophobic surface: 293.105	Hydrophilic surface: 153.053

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:

MMs00833541
CHEMDIV-ZINC00114839