MMsINC Database Search


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MMsINC code: MMs03375546

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

O=C(CCC=C)C=1CC(CCC=1)(C)C

InChI:

InChI=1/C13H20O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,7H,1,5-6,8-10H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7159 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -3.61128	SlogP: 3.6582	Reactive groups: 1

Topological Properties
Globularity: 0.0917797	Sterimol/B1: 2.25113	Sterimol/B2: 2.89637	Sterimol/B3: 3.99699
Sterimol/B4: 6.43189	Sterimol/L: 13.2378

Surface and Volume Properties
Accessible surface: 435.847	Positive charged surface: 292.879	Negative charged surface: 142.968	Volume: 220.5
Hydrophobic surface: 308.292	Hydrophilic surface: 127.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.