MMsINC Database Search


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MMsINC code: MMs01722548

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1cc(ccc1)C

InChI:

InChI=1/C16H13NO/c1-11-5-4-6-12(9-11)10-14-13-7-2-3-8-15(13)17-16(14)18/h2-10H,1H3,(H,17,18)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9201 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.4666	SlogP: 3.48772	Reactive groups: 0

Topological Properties
Globularity: 0.0760881	Sterimol/B1: 2.45008	Sterimol/B2: 4.44631	Sterimol/B3: 4.79564
Sterimol/B4: 5.1886	Sterimol/L: 13.3538

Surface and Volume Properties
Accessible surface: 450.006	Positive charged surface: 256.863	Negative charged surface: 193.143	Volume: 237.125
Hydrophobic surface: 369.486	Hydrophilic surface: 80.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.