MMsINC Database Search


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MMsINC code: MMs00773716

Type: Ionized
Formula: C₁₄H₁₄NO₇-

SMILES:

O(C(=O)c1cc(cc(NC(=O)CCC(=O)[O-])c1)C(OC)=O)C

InChI:

InChI=1/C14H15NO7/c1-21-13(19)8-5-9(14(20)22-2)7-10(6-8)15-11(16)3-4-12(17)18/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6578 kcal/mol

Physical Properties
Molecular Weight: 308.266 g/mol	logS: -2.37056	SlogP: -0.2716	Reactive groups: 0

Topological Properties
Globularity: 0.0114466	Sterimol/B1: 2.02846	Sterimol/B2: 2.38528	Sterimol/B3: 2.38777
Sterimol/B4: 9.22012	Sterimol/L: 17.0358

Surface and Volume Properties
Accessible surface: 561.83	Positive charged surface: 366.02	Negative charged surface: 195.81	Volume: 272
Hydrophobic surface: 336.161	Hydrophilic surface: 225.669

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:

MMs00773715
CHEMBRIDGE-ZINC04628546