MMsINC Database Search


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MMsINC code: MMs00631622

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

o1c2c(nc1CC(O)c1ccccc1)cccc2

InChI:

InChI=1/C15H13NO2/c17-13(11-6-2-1-3-7-11)10-15-16-12-8-4-5-9-14(12)18-15/h1-9,13,17H,10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4459 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.4471	SlogP: 3.19937	Reactive groups: 0

Topological Properties
Globularity: 0.0227302	Sterimol/B1: 2.76269	Sterimol/B2: 3.23129	Sterimol/B3: 3.83109
Sterimol/B4: 4.07052	Sterimol/L: 15.8192

Surface and Volume Properties
Accessible surface: 475.22	Positive charged surface: 266.898	Negative charged surface: 208.322	Volume: 233.875
Hydrophobic surface: 401.211	Hydrophilic surface: 74.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.