MMsINC Database Search


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MMsINC code: MMs03955077

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

Oc1cc(C(O)=O)c(NC(=O)CC)cc1

InChI:

InChI=1/C10H11NO4/c1-2-9(13)11-8-4-3-6(12)5-7(8)10(14)15/h3-5,12H,2H2,1H3,(H,11,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2338 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.40355	SlogP: 1.4389	Reactive groups: 0

Topological Properties
Globularity: 0.029443	Sterimol/B1: 2.54132	Sterimol/B2: 3.10637	Sterimol/B3: 4.03337
Sterimol/B4: 5.80998	Sterimol/L: 12.8503

Surface and Volume Properties
Accessible surface: 404.461	Positive charged surface: 260.137	Negative charged surface: 144.324	Volume: 187.375
Hydrophobic surface: 213.715	Hydrophilic surface: 190.746

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

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Ions/Tautomers related molecules

MMs03955078
VITASM-ZINC04675592