MMsINC Database Search


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MMsINC code: MMs01209625

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

o1c2c(nc1-c1cc(ccc1O)C)cc(cc2)C

InChI:

InChI=1/C15H13NO2/c1-9-3-5-13(17)11(7-9)15-16-12-8-10(2)4-6-14(12)18-15/h3-8,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7702 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -5.28644	SlogP: 3.81724	Reactive groups: 0

Topological Properties
Globularity: 0.00827277	Sterimol/B1: 2.45911	Sterimol/B2: 2.50259	Sterimol/B3: 2.79613
Sterimol/B4: 6.09737	Sterimol/L: 15.1432

Surface and Volume Properties
Accessible surface: 473.306	Positive charged surface: 287.276	Negative charged surface: 186.031	Volume: 233.375
Hydrophobic surface: 400.332	Hydrophilic surface: 72.974

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.