MMsINC Database Search


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MMsINC code: MMs01821892

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O(C(n1c2c(c3c1cccc3)cccc2)C)C

InChI:

InChI=1/C15H15NO/c1-11(17-2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4152 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.76605	SlogP: 4.0549	Reactive groups: 0

Topological Properties
Globularity: 0.121288	Sterimol/B1: 2.17798	Sterimol/B2: 4.9191	Sterimol/B3: 5.00053
Sterimol/B4: 6.6104	Sterimol/L: 11.5968

Surface and Volume Properties
Accessible surface: 445.437	Positive charged surface: 269.847	Negative charged surface: 165.5	Volume: 235.25
Hydrophobic surface: 423.147	Hydrophilic surface: 22.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.