MMsINC Database Search


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MMsINC code: MMs01894859

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O(\C=C\C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C16H15NO/c1-2-11-18-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h2-11H,12H2,1H3/b11-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.67 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.42176	SlogP: 4.5686	Reactive groups: 0

Topological Properties
Globularity: 0.0569948	Sterimol/B1: 2.78426	Sterimol/B2: 3.68677	Sterimol/B3: 5.96335
Sterimol/B4: 5.9694	Sterimol/L: 13.4301

Surface and Volume Properties
Accessible surface: 487.124	Positive charged surface: 268.428	Negative charged surface: 208.349	Volume: 245.375
Hydrophobic surface: 457.24	Hydrophilic surface: 29.884

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.