MMsINC Database Search


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MMsINC code: MMs01229666

Type: Neutral
Formula: C₁₁H₁₁O₂+

SMILES:

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

InChI:

InChI=1/C11H10O2/c1-7-5-8(2)13-11-6-9(12)3-4-10(7)11/h3-6H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.674 kcal/mol

Physical Properties
Molecular Weight: 175.207 g/mol	logS: -3.52982	SlogP: 3.03634	Reactive groups: 0

Topological Properties
Globularity: 0.0272948	Sterimol/B1: 1.969	Sterimol/B2: 2.51906	Sterimol/B3: 2.54574
Sterimol/B4: 6.98508	Sterimol/L: 11.0125

Surface and Volume Properties
Accessible surface: 373.889	Positive charged surface: 233.088	Negative charged surface: 135.764	Volume: 176
Hydrophobic surface: 310.698	Hydrophilic surface: 63.191

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

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Ions/Tautomers related molecules: no related molecules available.