MMsINC Database Search


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MMsINC code: MMs01830431

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O(CCn1c2c(c3c1cccc3)cccc2)C=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7161 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.69931	SlogP: 4.221	Reactive groups: 1

Topological Properties
Globularity: 0.0584381	Sterimol/B1: 2.86902	Sterimol/B2: 3.48083	Sterimol/B3: 5.96317
Sterimol/B4: 5.9696	Sterimol/L: 13.6273

Surface and Volume Properties
Accessible surface: 488.477	Positive charged surface: 264.419	Negative charged surface: 213.669	Volume: 249.125
Hydrophobic surface: 440.986	Hydrophilic surface: 47.491

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.