MMsINC Database Search


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MMsINC code: MMs00848307

Type: Neutral
Formula: C₁₇H₁₅O₃+

SMILES:

[o+]1c2c(ccc1-c1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C17H15O3/c1-18-16-10-8-13(11-17(16)19-2)15-9-7-12-5-3-4-6-14(12)20-15/h3-11H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.555 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -5.6004	SlogP: 4.3981	Reactive groups: 0

Topological Properties
Globularity: 0.00679282	Sterimol/B1: 2.37359	Sterimol/B2: 2.38548	Sterimol/B3: 3.60217
Sterimol/B4: 6.84474	Sterimol/L: 16.1985

Surface and Volume Properties
Accessible surface: 507.173	Positive charged surface: 330.635	Negative charged surface: 165.467	Volume: 262.375
Hydrophobic surface: 472.216	Hydrophilic surface: 34.957

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.