MMsINC Database Search


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MMsINC code: MMs01825410

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

Oc1cc(NC(=O)C(OCC)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9204 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.9604	SlogP: 0.8938	Reactive groups: 0

Topological Properties
Globularity: 0.0216851	Sterimol/B1: 2.56839	Sterimol/B2: 3.09978	Sterimol/B3: 3.57655
Sterimol/B4: 4.75879	Sterimol/L: 14.7401

Surface and Volume Properties
Accessible surface: 426.551	Positive charged surface: 265.85	Negative charged surface: 160.701	Volume: 190.25
Hydrophobic surface: 256.81	Hydrophilic surface: 169.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.