MMsINC Database Search


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MMsINC code: MMs02792294

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O=C(NO)c1ccccc1-c1cc(ccc1)CC

InChI:

InChI=1/C15H15NO2/c1-2-11-6-5-7-12(10-11)13-8-3-4-9-14(13)15(17)16-18/h3-10,18H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0492 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -4.85591	SlogP: 3.03497	Reactive groups: 0

Topological Properties
Globularity: 0.0847857	Sterimol/B1: 3.20051	Sterimol/B2: 3.84094	Sterimol/B3: 4.60942
Sterimol/B4: 5.88492	Sterimol/L: 12.7511

Surface and Volume Properties
Accessible surface: 471.138	Positive charged surface: 282.976	Negative charged surface: 185.668	Volume: 240
Hydrophobic surface: 348.898	Hydrophilic surface: 122.24

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: no related molecules available.