MMsINC Database Search


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MMsINC code: MMs02189290

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

OC(CC=C(C)C)C1CCC(=CC1)C

InChI:

InChI=1/C13H22O/c1-10(2)4-9-13(14)12-7-5-11(3)6-8-12/h4-5,12-14H,6-9H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6601 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -2.08085	SlogP: 3.45	Reactive groups: 0

Topological Properties
Globularity: 0.0962734	Sterimol/B1: 2.87857	Sterimol/B2: 3.3127	Sterimol/B3: 3.5224
Sterimol/B4: 4.44882	Sterimol/L: 14.6405

Surface and Volume Properties
Accessible surface: 450.565	Positive charged surface: 321.926	Negative charged surface: 128.639	Volume: 227.25
Hydrophobic surface: 388.862	Hydrophilic surface: 61.703

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

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.