MMsINC Database Search


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MMsINC code: MMs03398765

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

O=C(CCC)C1C(CCC=C1C)(C)C

InChI:

InChI=1/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h8,12H,5-7,9H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6334 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -3.33058	SlogP: 3.7381	Reactive groups: 1

Topological Properties
Globularity: 0.140212	Sterimol/B1: 3.07841	Sterimol/B2: 3.54962	Sterimol/B3: 4.48433
Sterimol/B4: 5.07256	Sterimol/L: 12.7413

Surface and Volume Properties
Accessible surface: 420.449	Positive charged surface: 302.692	Negative charged surface: 117.757	Volume: 222.5
Hydrophobic surface: 343.307	Hydrophilic surface: 77.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.