MMsINC Database Search


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MMsINC code: MMs02635845

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C)c1cc(ccc1O)C1CCCCC1

InChI:

InChI=1/C13H18O2/c1-15-13-9-11(7-8-12(13)14)10-5-3-2-4-6-10/h7-10,14H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0143 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -4.02129	SlogP: 3.4485	Reactive groups: 0

Topological Properties
Globularity: 0.121202	Sterimol/B1: 2.00801	Sterimol/B2: 3.62988	Sterimol/B3: 3.65352
Sterimol/B4: 6.96748	Sterimol/L: 12.4684

Surface and Volume Properties
Accessible surface: 437.948	Positive charged surface: 339.056	Negative charged surface: 98.8919	Volume: 217.625
Hydrophobic surface: 380.257	Hydrophilic surface: 57.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.