MMsINC Database Search


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MMsINC code: MMs01698345

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

o1c2c(nc1\C=C\c1cc(ccc1)C)cccc2

InChI:

InChI=1/C16H13NO/c1-12-5-4-6-13(11-12)9-10-16-17-14-7-2-3-8-15(14)18-16/h2-11H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7809 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.56791	SlogP: 4.30662	Reactive groups: 0

Topological Properties
Globularity: 0.00275928	Sterimol/B1: 2.10439	Sterimol/B2: 2.51224	Sterimol/B3: 2.52981
Sterimol/B4: 5.95124	Sterimol/L: 16.515

Surface and Volume Properties
Accessible surface: 488.11	Positive charged surface: 261.829	Negative charged surface: 226.28	Volume: 241.875
Hydrophobic surface: 442.257	Hydrophilic surface: 45.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.