MMsINC Database Search


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MMsINC code: MMs03911720

Type: Neutral
Formula: C₁₅H₁₇O₄+

SMILES:

[o+]1c2c(ccc(O)c2)c(cc1C(C)(C)C)C(OC)=O

InChI:

InChI=1/C15H16O4/c1-15(2,3)13-8-11(14(17)18-4)10-6-5-9(16)7-12(10)19-13/h5-8H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4358 kcal/mol

Physical Properties
Molecular Weight: 261.297 g/mol	logS: -4.04294	SlogP: 3.5036	Reactive groups: 0

Topological Properties
Globularity: 0.0859097	Sterimol/B1: 2.39464	Sterimol/B2: 4.85083	Sterimol/B3: 5.56818
Sterimol/B4: 7.45476	Sterimol/L: 11.5308

Surface and Volume Properties
Accessible surface: 492.16	Positive charged surface: 337.501	Negative charged surface: 149.374	Volume: 253.875
Hydrophobic surface: 345.92	Hydrophilic surface: 146.24

Pharmacophoric Properties
Hydrogen bond donors: 1	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.