MMsINC Database Search


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MMsINC code: MMs03092640

Type: Ionized
Formula: C₁₆H₁₆NO₇-

SMILES:

O1C(=O)C(\C=N\C(Cc2ccc(O)cc2)C(=O)[O-])C(OC1(C)C)=O

InChI:

InChI=1/C16H17NO7/c1-16(2)23-14(21)11(15(22)24-16)8-17-12(13(19)20)7-9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7H2,1-2H3,(H,19,20)/p-1/b17-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2512 kcal/mol

Physical Properties
Molecular Weight: 334.304 g/mol	logS: -2.87361	SlogP: -0.42373	Reactive groups: 0

Topological Properties
Globularity: 0.0905552	Sterimol/B1: 2.15217	Sterimol/B2: 4.58823	Sterimol/B3: 4.65807
Sterimol/B4: 7.07881	Sterimol/L: 14.4901

Surface and Volume Properties
Accessible surface: 556.729	Positive charged surface: 304.697	Negative charged surface: 252.032	Volume: 293.875
Hydrophobic surface: 293.622	Hydrophilic surface: 263.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03092638
PUBCHEM-ZINC04115760