MMsINC Database Search


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MMsINC code: MMs02537545

Type: Ionized
Formula: C₁₄H₁₂NO₆-

SMILES:

O1C(=O)C(\C=N\c2cc(ccc2)C(=O)[O-])=C(OC1(C)C)O

InChI:

InChI=1/C14H13NO6/c1-14(2)20-12(18)10(13(19)21-14)7-15-9-5-3-4-8(6-9)11(16)17/h3-7,18H,1-2H3,(H,16,17)/p-1/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1431 kcal/mol

Physical Properties
Molecular Weight: 290.251 g/mol	logS: -3.30527	SlogP: 0.8315	Reactive groups: 0

Topological Properties
Globularity: 0.0464258	Sterimol/B1: 2.24292	Sterimol/B2: 3.44221	Sterimol/B3: 4.38469
Sterimol/B4: 5.65776	Sterimol/L: 15.4876

Surface and Volume Properties
Accessible surface: 512.506	Positive charged surface: 279.209	Negative charged surface: 233.297	Volume: 252.25
Hydrophobic surface: 270.807	Hydrophilic surface: 241.699

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

MMs02537544
NIH-ZINC06498256