MMsINC Database Search


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MMsINC code: MMs00093289

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

O1c2c(N(CC(OC)=O)C1=O)cccc2

InChI:

InChI=1/C10H9NO4/c1-14-9(12)6-11-7-4-2-3-5-8(7)15-10(11)13/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5815 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -2.46454	SlogP: 1.1784	Reactive groups: 1

Topological Properties
Globularity: 0.0891908	Sterimol/B1: 2.21204	Sterimol/B2: 3.39176	Sterimol/B3: 3.9924
Sterimol/B4: 5.74721	Sterimol/L: 12.7451

Surface and Volume Properties
Accessible surface: 393.808	Positive charged surface: 249.348	Negative charged surface: 144.46	Volume: 183.75
Hydrophobic surface: 284.501	Hydrophilic surface: 109.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.