MMsINC Database Search


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MMsINC code: MMs02845624

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

OCC(=O)c1n(c2c(c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C17H15NO2/c19-12-17(20)16-10-14-8-4-5-9-15(14)18(16)11-13-6-2-1-3-7-13/h1-10,19H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0107 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.59198	SlogP: 3.131	Reactive groups: 0

Topological Properties
Globularity: 0.138515	Sterimol/B1: 2.15447	Sterimol/B2: 3.20267	Sterimol/B3: 4.80292
Sterimol/B4: 9.17338	Sterimol/L: 12.5009

Surface and Volume Properties
Accessible surface: 487.758	Positive charged surface: 277.093	Negative charged surface: 205.302	Volume: 264.25
Hydrophobic surface: 401.804	Hydrophilic surface: 85.954

Pharmacophoric Properties
Hydrogen bond donors: 1	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.