MMsINC Database Search


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MMsINC code: MMs02123721

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O1CCC(OCc2ccc(cc2C)C)c2c1cccc2

InChI:

InChI=1/C18H20O2/c1-13-7-8-15(14(2)11-13)12-20-18-9-10-19-17-6-4-3-5-16(17)18/h3-8,11,18H,9-10,12H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4454 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.61781	SlogP: 4.70574	Reactive groups: 0

Topological Properties
Globularity: 0.0658927	Sterimol/B1: 2.76919	Sterimol/B2: 3.17343	Sterimol/B3: 4.28534
Sterimol/B4: 6.06026	Sterimol/L: 15.2177

Surface and Volume Properties
Accessible surface: 528.479	Positive charged surface: 341.988	Negative charged surface: 186.491	Volume: 281.875
Hydrophobic surface: 516.725	Hydrophilic surface: 11.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.