MMsINC Database Search


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MMsINC code: MMs02754307

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1C)C

InChI:

InChI=1/C18H15NO2/c1-12-7-3-4-8-13(12)17-11-15(18(20)21-2)14-9-5-6-10-16(14)19-17/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.848 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -5.22425	SlogP: 3.99682	Reactive groups: 0

Topological Properties
Globularity: 0.0748804	Sterimol/B1: 2.39878	Sterimol/B2: 4.54827	Sterimol/B3: 4.63435
Sterimol/B4: 7.821	Sterimol/L: 13.3792

Surface and Volume Properties
Accessible surface: 515.293	Positive charged surface: 314.948	Negative charged surface: 191.488	Volume: 275.125
Hydrophobic surface: 470.462	Hydrophilic surface: 44.831

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.