MMsINC Database Search


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MMsINC code: MMs02325943

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O1c2c(cccc2)C(O)C(N)C1c1ccccc1

InChI:

InChI=1/C15H15NO2/c16-13-14(17)11-8-4-5-9-12(11)18-15(13)10-6-2-1-3-7-10/h1-9,13-15,17H,16H2/t13-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6789 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.81438	SlogP: 2.372	Reactive groups: 0

Topological Properties
Globularity: 0.121418	Sterimol/B1: 3.31019	Sterimol/B2: 3.73612	Sterimol/B3: 3.99138
Sterimol/B4: 4.88635	Sterimol/L: 14.1189

Surface and Volume Properties
Accessible surface: 454.559	Positive charged surface: 276.902	Negative charged surface: 177.657	Volume: 236.375
Hydrophobic surface: 365.063	Hydrophilic surface: 89.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02325944
NCID-ZINC01694814