MMsINC Database Search


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MMsINC code: MMs02263082

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C(=O)c1c(-c2ccccc2)c(n(C)c1C)C=O)C

InChI:

InChI=1/C15H15NO3/c1-10-13(15(18)19-3)14(12(9-17)16(10)2)11-7-5-4-6-8-11/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3909 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.00264	SlogP: 2.95882	Reactive groups: 1

Topological Properties
Globularity: 0.105128	Sterimol/B1: 3.10582	Sterimol/B2: 3.50594	Sterimol/B3: 5.08962
Sterimol/B4: 6.64928	Sterimol/L: 12.4931

Surface and Volume Properties
Accessible surface: 489.656	Positive charged surface: 324.558	Negative charged surface: 165.097	Volume: 253.25
Hydrophobic surface: 396.962	Hydrophilic surface: 92.694

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.