MMsINC Database Search


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MMsINC code: MMs00448003

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

O=C(\C=C\C)C=1C(CCCC=1C)(C)C

InChI:

InChI=1/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2192 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -3.88134	SlogP: 3.6582	Reactive groups: 1

Topological Properties
Globularity: 0.187758	Sterimol/B1: 2.74779	Sterimol/B2: 4.25124	Sterimol/B3: 4.47808
Sterimol/B4: 5.07664	Sterimol/L: 12.3955

Surface and Volume Properties
Accessible surface: 418.451	Positive charged surface: 283.693	Negative charged surface: 134.758	Volume: 219
Hydrophobic surface: 350.867	Hydrophilic surface: 67.584

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.