MMsINC Database Search


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MMsINC code: MMs02792120

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O=C(NO)c1cc(ccc1)-c1ccc(cc1)CC

InChI:

InChI=1/C15H15NO2/c1-2-11-6-8-12(9-7-11)13-4-3-5-14(10-13)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)=88.2547 kcal/mol

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

Topological Properties
Globularity: 0.018434	Sterimol/B1: 2.05459	Sterimol/B2: 3.45665	Sterimol/B3: 3.50641
Sterimol/B4: 5.36048	Sterimol/L: 16.5221

Surface and Volume Properties
Accessible surface: 477.569	Positive charged surface: 253.346	Negative charged surface: 213.866	Volume: 240.125
Hydrophobic surface: 332.94	Hydrophilic surface: 144.629

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.