MMsINC Database Search


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MMsINC code: MMs01674256

Type: Neutral
Formula: C₁₇H₁₅O₃+

SMILES:

[o+]1c2c(cccc2)c(OC)cc1-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.527 kcal/mol

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

Topological Properties
Globularity: 0.00683799	Sterimol/B1: 2.37529	Sterimol/B2: 2.37692	Sterimol/B3: 4.86665
Sterimol/B4: 5.95075	Sterimol/L: 16.2022

Surface and Volume Properties
Accessible surface: 506.232	Positive charged surface: 330.598	Negative charged surface: 164.563	Volume: 263.625
Hydrophobic surface: 472.348	Hydrophilic surface: 33.884

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.