MMsINC Database Search


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MMsINC code: MMs02211310

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C(=O)c1cccnc1)c1ccc(OCCC)cc1

InChI:

InChI=1/C15H15NO3/c1-2-10-18-13-5-7-14(8-6-13)19-15(17)12-4-3-9-16-11-12/h3-9,11H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5742 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.82016	SlogP: 3.0896	Reactive groups: 0

Topological Properties
Globularity: 0.0304972	Sterimol/B1: 2.36016	Sterimol/B2: 2.84303	Sterimol/B3: 3.31332
Sterimol/B4: 5.59439	Sterimol/L: 18.343

Surface and Volume Properties
Accessible surface: 519.997	Positive charged surface: 349.948	Negative charged surface: 170.049	Volume: 253.375
Hydrophobic surface: 444.453	Hydrophilic surface: 75.544

Pharmacophoric Properties
Hydrogen bond donors: 0	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.