MMsINC Database Search


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MMsINC code: MMs02578717

Type: Neutral
Formula: C₁₉H₁₉O₂+

SMILES:

[o+]1c2c(cc(C)c(c2)C)c(OCC)cc1-c1ccccc1

InChI:

InChI=1/C19H19O2/c1-4-20-18-12-17(15-8-6-5-7-9-15)21-19-11-14(3)13(2)10-16(18)19/h5-12H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6144 kcal/mol

Physical Properties
Molecular Weight: 279.359 g/mol	logS: -6.82507	SlogP: 5.39644	Reactive groups: 0

Topological Properties
Globularity: 0.0139776	Sterimol/B1: 2.18889	Sterimol/B2: 2.37691	Sterimol/B3: 2.50899
Sterimol/B4: 10.4012	Sterimol/L: 14.7955

Surface and Volume Properties
Accessible surface: 544.943	Positive charged surface: 330.15	Negative charged surface: 203.972	Volume: 289.75
Hydrophobic surface: 502.34	Hydrophilic surface: 42.603

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.