MMsINC Database Search


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MMsINC code: MMs01787582

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

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

InChI:

InChI=1/C17H19NO/c1-12(2)19-13(3)18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-13H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1355 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.42047	SlogP: 4.8335	Reactive groups: 0

Topological Properties
Globularity: 0.153618	Sterimol/B1: 3.43713	Sterimol/B2: 4.77404	Sterimol/B3: 5.46626
Sterimol/B4: 6.13243	Sterimol/L: 12.9387

Surface and Volume Properties
Accessible surface: 494.384	Positive charged surface: 286.701	Negative charged surface: 196.509	Volume: 271.875
Hydrophobic surface: 434.172	Hydrophilic surface: 60.212

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.