MMsINC Database Search


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MMsINC code: MMs02512166

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

o1c2c(nc1\C=C/c1ccccc1OC)cccc2

InChI:

InChI=1/C16H13NO2/c1-18-14-8-4-2-6-12(14)10-11-16-17-13-7-3-5-9-15(13)19-16/h2-11H,1H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7528 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.14437	SlogP: 4.0068	Reactive groups: 0

Topological Properties
Globularity: 0.123899	Sterimol/B1: 2.14197	Sterimol/B2: 4.56924	Sterimol/B3: 5.1848
Sterimol/B4: 5.51705	Sterimol/L: 13.8825

Surface and Volume Properties
Accessible surface: 469.521	Positive charged surface: 300.162	Negative charged surface: 169.359	Volume: 247.125
Hydrophobic surface: 430.703	Hydrophilic surface: 38.818

Pharmacophoric Properties
Hydrogen bond donors: 0	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.