MMsINC Database Search


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MMsINC code: MMs00042924

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

OC(=O)c1cc(n(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H15NO2/c1-13-16(18(20)21)12-17(14-8-4-2-5-9-14)19(13)15-10-6-3-7-11-15/h2-12H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2909 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.22394	SlogP: 4.15092	Reactive groups: 0

Topological Properties
Globularity: 0.0959898	Sterimol/B1: 3.47154	Sterimol/B2: 3.47448	Sterimol/B3: 3.92815
Sterimol/B4: 7.75974	Sterimol/L: 12.7325

Surface and Volume Properties
Accessible surface: 498.37	Positive charged surface: 277.436	Negative charged surface: 220.934	Volume: 274.25
Hydrophobic surface: 400.887	Hydrophilic surface: 97.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00042925
APOLLO-ZINC00113686