MMsINC Database Search


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MMsINC code: MMs02447326

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

O=C(C1C2CCC(C1)CC2)c1ccccc1

InChI:

InChI=1/C15H18O/c16-15(13-4-2-1-3-5-13)14-10-11-6-8-12(14)9-7-11/h1-5,11-12,14H,6-10H2/t11-,12+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6256 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -4.47271	SlogP: 3.6956	Reactive groups: 0

Topological Properties
Globularity: 0.126289	Sterimol/B1: 3.46042	Sterimol/B2: 3.77615	Sterimol/B3: 4.01173
Sterimol/B4: 4.34901	Sterimol/L: 12.789

Surface and Volume Properties
Accessible surface: 418.275	Positive charged surface: 280.332	Negative charged surface: 137.943	Volume: 227.375
Hydrophobic surface: 399.626	Hydrophilic surface: 18.649

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.