MMsINC Database Search


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MMsINC code: MMs01874374

Type: Neutral
Formula: C₁₇H₂₂O

SMILES:

O1C2C(CCC(C2)C)C(CC1c1ccccc1)=C

InChI:

InChI=1/C17H22O/c1-12-8-9-15-13(2)11-16(18-17(15)10-12)14-6-4-3-5-7-14/h3-7,12,15-17H,2,8-11H2,1H3/t12-,15-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1335 kcal/mol

Physical Properties
Molecular Weight: 242.362 g/mol	logS: -3.89218	SlogP: 4.6045	Reactive groups: 0

Topological Properties
Globularity: 0.29434	Sterimol/B1: 2.9032	Sterimol/B2: 2.95002	Sterimol/B3: 4.80935
Sterimol/B4: 6.5186	Sterimol/L: 11.0432

Surface and Volume Properties
Accessible surface: 445.782	Positive charged surface: 303.149	Negative charged surface: 142.633	Volume: 258.75
Hydrophobic surface: 394.185	Hydrophilic surface: 51.597

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.