MMsINC Database Search


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MMsINC code: MMs03424801

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

O=C1CCCCC1C\C=C\c1ccccc1

InChI:

InChI=1/C15H18O/c16-15-12-5-4-10-14(15)11-6-9-13-7-2-1-3-8-13/h1-3,6-9,14H,4-5,10-12H2/b9-6+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8003 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -3.41043	SlogP: 3.8492	Reactive groups: 0

Topological Properties
Globularity: 0.0992909	Sterimol/B1: 3.39953	Sterimol/B2: 3.48668	Sterimol/B3: 4.1569
Sterimol/B4: 4.63613	Sterimol/L: 14.5881

Surface and Volume Properties
Accessible surface: 463.568	Positive charged surface: 299.335	Negative charged surface: 164.233	Volume: 233.375
Hydrophobic surface: 432.225	Hydrophilic surface: 31.343

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.