MMsINC Database Search


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MMsINC code: MMs02425057

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

O1C2C(C3C1C=Cc1c3cccc1)CCCC2

InChI:

InChI=1/C16H18O/c1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-2,5-6,9-10,13-16H,3-4,7-8H2/t13-,14+,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7173 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.55987	SlogP: 3.7546	Reactive groups: 0

Topological Properties
Globularity: 0.250239	Sterimol/B1: 3.3853	Sterimol/B2: 4.03337	Sterimol/B3: 4.42039
Sterimol/B4: 5.14762	Sterimol/L: 12.1417

Surface and Volume Properties
Accessible surface: 428.524	Positive charged surface: 298.542	Negative charged surface: 129.983	Volume: 233
Hydrophobic surface: 403.137	Hydrophilic surface: 25.387

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.