MMsINC Database Search


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MMsINC code: MMs00259105

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

OC(=O)CCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C15H13NO2/c17-15(18)9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9021 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.29323	SlogP: 3.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0585485	Sterimol/B1: 2.81139	Sterimol/B2: 2.93259	Sterimol/B3: 2.99376
Sterimol/B4: 9.00022	Sterimol/L: 12.426

Surface and Volume Properties
Accessible surface: 455.839	Positive charged surface: 241.391	Negative charged surface: 203.591	Volume: 233.875
Hydrophobic surface: 357.927	Hydrophilic surface: 97.912

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

MMs00259106
ASINEX-ZINC01841595