MMsINC Database Search


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MMsINC code: MMs01972477

Type: Ionized
Formula: C₁₂H₁₂NO₅-

SMILES:

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

InChI:

InChI=1/C12H13NO5/c1-18-12(17)8-4-2-3-5-9(8)13-10(14)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1599 kcal/mol

Physical Properties
Molecular Weight: 250.23 g/mol	logS: -1.98883	SlogP: -0.0582	Reactive groups: 0

Topological Properties
Globularity: 0.0155199	Sterimol/B1: 1.969	Sterimol/B2: 2.38476	Sterimol/B3: 2.38625
Sterimol/B4: 8.79954	Sterimol/L: 14.0524

Surface and Volume Properties
Accessible surface: 478.461	Positive charged surface: 291.431	Negative charged surface: 187.03	Volume: 224.75
Hydrophobic surface: 314.02	Hydrophilic surface: 164.441

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:

MMs01972476
IFLAB-ZINC00064859