MMsINC Database Search


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MMsINC code: MMs03521708

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

Oc1ccc(C2(CCCCC2)C)c(C)c1C

InChI:

InChI=1/C15H22O/c1-11-12(2)14(16)8-7-13(11)15(3)9-5-4-6-10-15/h7-8,16H,4-6,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.386 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -5.12052	SlogP: 4.23084	Reactive groups: 0

Topological Properties
Globularity: 0.117298	Sterimol/B1: 2.01426	Sterimol/B2: 3.44173	Sterimol/B3: 3.70029
Sterimol/B4: 6.61985	Sterimol/L: 12.4762

Surface and Volume Properties
Accessible surface: 426.729	Positive charged surface: 297.008	Negative charged surface: 129.721	Volume: 237.75
Hydrophobic surface: 367.979	Hydrophilic surface: 58.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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.