MMsINC Database Search


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MMsINC code: MMs00282882

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

Oc1nc(C)c(cc1C(OC)=O)C(=O)C

InChI:

InChI=1/C10H11NO4/c1-5-7(6(2)12)4-8(9(13)11-5)10(14)15-3/h4H,1-3H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5356 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.08344	SlogP: 1.08482	Reactive groups: 0

Topological Properties
Globularity: 0.0277739	Sterimol/B1: 2.50338	Sterimol/B2: 2.58415	Sterimol/B3: 3.45017
Sterimol/B4: 6.18831	Sterimol/L: 11.578

Surface and Volume Properties
Accessible surface: 407.235	Positive charged surface: 278.077	Negative charged surface: 129.158	Volume: 191.375
Hydrophobic surface: 272.893	Hydrophilic surface: 134.342

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.