MMsINC Database Search


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MMsINC code: MMs02012558

Type: Ionized
Formula: C₁₁H₁₂NO₅-

SMILES:

O(CC(=O)NCC(=O)[O-])c1cc(OC)ccc1

InChI:

InChI=1/C11H13NO5/c1-16-8-3-2-4-9(5-8)17-7-10(13)12-6-11(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)=55.8367 kcal/mol

Physical Properties
Molecular Weight: 238.219 g/mol	logS: -1.9145	SlogP: -1.0599	Reactive groups: 0

Topological Properties
Globularity: 0.00987545	Sterimol/B1: 2.38828	Sterimol/B2: 2.40039	Sterimol/B3: 2.94882
Sterimol/B4: 5.24467	Sterimol/L: 17.1241

Surface and Volume Properties
Accessible surface: 472.364	Positive charged surface: 291.477	Negative charged surface: 180.887	Volume: 215.125
Hydrophobic surface: 310.629	Hydrophilic surface: 161.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02012557
IFLAB-ZINC04071639