MMsINC Database Search


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MMsINC code: MMs02245050

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O=CC(Cc1cc(ccc1C)C(C)(C)C)C

InChI:

InChI=1/C15H22O/c1-11(10-16)8-13-9-14(15(3,4)5)7-6-12(13)2/h6-7,9-11H,8H2,1-5H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.976 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -4.02965	SlogP: 3.66999	Reactive groups: 1

Topological Properties
Globularity: 0.126173	Sterimol/B1: 2.54213	Sterimol/B2: 3.44116	Sterimol/B3: 3.5523
Sterimol/B4: 6.69569	Sterimol/L: 13.3171

Surface and Volume Properties
Accessible surface: 454.091	Positive charged surface: 287.44	Negative charged surface: 166.651	Volume: 250.375
Hydrophobic surface: 334.343	Hydrophilic surface: 119.748

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.