MMsINC Database Search


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MMsINC code: MMs00446692

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O(C)c1c2NC(=O)C=C(O)c2ccc1

InChI:

InChI=1/C10H9NO3/c1-14-8-4-2-3-6-7(12)5-9(13)11-10(6)8/h2-5H,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9631 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -1.93965	SlogP: 1.5462	Reactive groups: 0

Topological Properties
Globularity: 0.0107001	Sterimol/B1: 2.37304	Sterimol/B2: 2.37705	Sterimol/B3: 4.01658
Sterimol/B4: 5.55317	Sterimol/L: 11.2061

Surface and Volume Properties
Accessible surface: 368.654	Positive charged surface: 239.883	Negative charged surface: 128.771	Volume: 171.625
Hydrophobic surface: 249.865	Hydrophilic surface: 118.789

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.