MMsINC Database Search


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MMsINC code: MMs01972473

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O(C)c1ccccc1NC(=O)CCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6295 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.65748	SlogP: 0.1638	Reactive groups: 0

Topological Properties
Globularity: 0.0162512	Sterimol/B1: 2.38795	Sterimol/B2: 2.3897	Sterimol/B3: 2.47851
Sterimol/B4: 7.59178	Sterimol/L: 14.3152

Surface and Volume Properties
Accessible surface: 442.348	Positive charged surface: 277.257	Negative charged surface: 165.091	Volume: 207.125
Hydrophobic surface: 303.577	Hydrophilic surface: 138.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01972472
IFLAB-ZINC00064852