MMsINC Database Search


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MMsINC code: MMs02329457

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

Oc1ccc(cc1C1CCC=C1)C1CCC=C1

InChI:

InChI=1/C16H18O/c17-16-10-9-14(12-5-1-2-6-12)11-15(16)13-7-3-4-8-13/h1,3,5,7,9-13,17H,2,4,6,8H2/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.395 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.88606	SlogP: 4.2594	Reactive groups: 0

Topological Properties
Globularity: 0.118803	Sterimol/B1: 3.48401	Sterimol/B2: 3.54032	Sterimol/B3: 3.70825
Sterimol/B4: 5.61456	Sterimol/L: 13.2227

Surface and Volume Properties
Accessible surface: 474.321	Positive charged surface: 322.818	Negative charged surface: 151.504	Volume: 244
Hydrophobic surface: 369.113	Hydrophilic surface: 105.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.