MMsINC Database Search


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MMsINC code: MMs02995068

Type: Neutral
Formula: C₁₄H₁₅O+

SMILES:

[o+]1c(cccc1CCC)-c1ccccc1

InChI:

InChI=1/C14H15O/c1-2-7-13-10-6-11-14(15-13)12-8-4-3-5-9-12/h3-6,8-11H,2,7H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.108 kcal/mol

Physical Properties
Molecular Weight: 199.273 g/mol	logS: -4.68334	SlogP: 4.18017	Reactive groups: 0

Topological Properties
Globularity: 0.0345118	Sterimol/B1: 2.42675	Sterimol/B2: 3.12216	Sterimol/B3: 3.13951
Sterimol/B4: 6.91131	Sterimol/L: 13.4454

Surface and Volume Properties
Accessible surface: 441.414	Positive charged surface: 261.587	Negative charged surface: 174.648	Volume: 215.625
Hydrophobic surface: 411.5	Hydrophilic surface: 29.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.