MMsINC Database Search


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MMsINC code: MMs01752165

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

Oc1ccc(N2C(=O)CCC2=O)cc1

InChI:

InChI=1/C10H9NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-4,12H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9236 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -1.41902	SlogP: 1.0456	Reactive groups: 0

Topological Properties
Globularity: 0.087688	Sterimol/B1: 2.36357	Sterimol/B2: 2.85601	Sterimol/B3: 3.86763
Sterimol/B4: 4.61329	Sterimol/L: 11.5137

Surface and Volume Properties
Accessible surface: 375.389	Positive charged surface: 213.699	Negative charged surface: 161.69	Volume: 172.375
Hydrophobic surface: 244.338	Hydrophilic surface: 131.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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.