MMsINC Database Search


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MMsINC code: MMs02154457

Type: Neutral
Formula: C₁₈H₁₈O

SMILES:

O=C1C(CCCC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18O/c19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6598 kcal/mol

Physical Properties
Molecular Weight: 250.341 g/mol	logS: -4.39735	SlogP: 4.307	Reactive groups: 0

Topological Properties
Globularity: 0.146179	Sterimol/B1: 2.17078	Sterimol/B2: 3.28845	Sterimol/B3: 3.5544
Sterimol/B4: 6.72212	Sterimol/L: 13.7711

Surface and Volume Properties
Accessible surface: 491.283	Positive charged surface: 293.534	Negative charged surface: 197.749	Volume: 265.875
Hydrophobic surface: 470.427	Hydrophilic surface: 20.856

Pharmacophoric Properties
Hydrogen bond donors: 0	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.