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MMsINC code: MMs00092263

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)c1c2CCCCCc2nc2c1cccc2

InChI:

InChI=1/C15H15NO2/c17-15(18)14-10-6-2-1-3-8-12(10)16-13-9-5-4-7-11(13)14/h4-5,7,9H,1-3,6,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8095 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.54685	SlogP: 3.20184	Reactive groups: 0

Topological Properties
Globularity: 0.0621782	Sterimol/B1: 3.02849	Sterimol/B2: 3.12778	Sterimol/B3: 4.49392
Sterimol/B4: 5.60627	Sterimol/L: 12.817

Surface and Volume Properties
Accessible surface: 442.129	Positive charged surface: 263.5	Negative charged surface: 173.093	Volume: 231.5
Hydrophobic surface: 344.669	Hydrophilic surface: 97.46

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00092264
ASINEX-ZINC00206804