MMsINC Database Search


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MMsINC code: MMs01674964

Type: Neutral
Formula: C₁₈H₁₇O₃+

SMILES:

[o+]1c2c(cc(cc2)C)c(OC)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C18H17O3/c1-12-4-9-16-15(10-12)18(20-3)11-17(21-16)13-5-7-14(19-2)8-6-13/h4-11H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.012 kcal/mol

Physical Properties
Molecular Weight: 281.331 g/mol	logS: -6.07432	SlogP: 4.70652	Reactive groups: 0

Topological Properties
Globularity: 0.00788765	Sterimol/B1: 2.37553	Sterimol/B2: 2.51205	Sterimol/B3: 3.94239
Sterimol/B4: 6.86249	Sterimol/L: 17.1357

Surface and Volume Properties
Accessible surface: 531.186	Positive charged surface: 357.39	Negative charged surface: 163.29	Volume: 279.25
Hydrophobic surface: 498.5	Hydrophilic surface: 32.686

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.