MMsINC Database Search


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MMsINC code: MMs02261387

Type: Neutral
Formula: C₁₇H₂₂O₂

SMILES:

O=C1CC(CC(=O)C1(CCc1ccccc1)C)(C)C

InChI:

InChI=1/C17H22O2/c1-16(2)11-14(18)17(3,15(19)12-16)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3523 kcal/mol

Physical Properties
Molecular Weight: 258.361 g/mol	logS: -3.70097	SlogP: 3.58367	Reactive groups: 0

Topological Properties
Globularity: 0.107102	Sterimol/B1: 3.71924	Sterimol/B2: 3.98149	Sterimol/B3: 4.49581
Sterimol/B4: 4.64232	Sterimol/L: 14.0296

Surface and Volume Properties
Accessible surface: 489.773	Positive charged surface: 285.448	Negative charged surface: 204.325	Volume: 274.125
Hydrophobic surface: 385.767	Hydrophilic surface: 104.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.