MMsINC Database Search


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MMsINC code: MMs02791876

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O=C(NO)c1cc(ccc1)-c1ccccc1CC

InChI:

InChI=1/C15H15NO2/c1-2-11-6-3-4-9-14(11)12-7-5-8-13(10-12)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)=90.1032 kcal/mol

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

Topological Properties
Globularity: 0.129043	Sterimol/B1: 2.25663	Sterimol/B2: 2.5458	Sterimol/B3: 5.47702
Sterimol/B4: 6.81603	Sterimol/L: 14.4718

Surface and Volume Properties
Accessible surface: 465.399	Positive charged surface: 261.44	Negative charged surface: 201.459	Volume: 240.25
Hydrophobic surface: 322.103	Hydrophilic surface: 143.296

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.