MMsINC Database Search


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MMsINC code: MMs02377067

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

O1c2cc(C=O)c(NC(=O)C)cc2OC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.496 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -1.55554	SlogP: 1.1862	Reactive groups: 1

Topological Properties
Globularity: 0.0244134	Sterimol/B1: 2.53068	Sterimol/B2: 2.5734	Sterimol/B3: 2.61992
Sterimol/B4: 6.57888	Sterimol/L: 12.1249

Surface and Volume Properties
Accessible surface: 387.177	Positive charged surface: 247.001	Negative charged surface: 140.176	Volume: 182.125
Hydrophobic surface: 227.249	Hydrophilic surface: 159.928

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.