MMsINC Database Search


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MMsINC code: MMs00274978

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O=C1c2c(N(CC)C(=O)C1C(O)=O)cccc2

InChI:

InChI=1/C12H11NO4/c1-2-13-8-6-4-3-5-7(8)10(14)9(11(13)15)12(16)17/h3-6,9H,2H2,1H3,(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3293 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.01426	SlogP: 0.9366	Reactive groups: 0

Topological Properties
Globularity: 0.211979	Sterimol/B1: 2.77579	Sterimol/B2: 3.78802	Sterimol/B3: 3.97021
Sterimol/B4: 5.9089	Sterimol/L: 10.2157

Surface and Volume Properties
Accessible surface: 405.189	Positive charged surface: 227.977	Negative charged surface: 177.212	Volume: 206.25
Hydrophobic surface: 236.335	Hydrophilic surface: 168.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00274979
ASINEX-ZINC02566839