MMsINC Database Search


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MMsINC code: MMs02335705

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

Oc1c2nc(cc(c2ccc1)C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C18H15NO3/c1-2-22-18(21)14-11-15(12-7-4-3-5-8-12)19-17-13(14)9-6-10-16(17)20/h3-11,20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7973 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.71559	SlogP: 3.7841	Reactive groups: 0

Topological Properties
Globularity: 0.0112438	Sterimol/B1: 2.42863	Sterimol/B2: 2.5671	Sterimol/B3: 2.65098
Sterimol/B4: 10.2498	Sterimol/L: 14.1318

Surface and Volume Properties
Accessible surface: 542.62	Positive charged surface: 317.687	Negative charged surface: 213.826	Volume: 281.625
Hydrophobic surface: 423.388	Hydrophilic surface: 119.232

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.