MMsINC Database Search


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MMsINC code: MMs01602790

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

O=C1N(C(C(O)C)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C12H11NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h2-6,9,14H,1H3,(H,17,18)/t6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7986 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.05524	SlogP: 0.1166	Reactive groups: 0

Topological Properties
Globularity: 0.104523	Sterimol/B1: 2.39998	Sterimol/B2: 3.93054	Sterimol/B3: 4.34431
Sterimol/B4: 4.85816	Sterimol/L: 12.6892

Surface and Volume Properties
Accessible surface: 420.462	Positive charged surface: 238.078	Negative charged surface: 182.384	Volume: 214.75
Hydrophobic surface: 236.749	Hydrophilic surface: 183.713

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01602791
ENAMINE-ZINC05257627