MMsINC Database Search


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MMsINC code: MMs02415057

Type: Neutral
Formula: C₁₆H₂₀O₂

SMILES:

O1c2cc(O)ccc2C2=C(CCC(C2)C)C1(C)C

InChI:

InChI=1/C16H20O2/c1-10-4-7-14-13(8-10)12-6-5-11(17)9-15(12)18-16(14,2)3/h5-6,9-10,17H,4,7-8H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4427 kcal/mol

Physical Properties
Molecular Weight: 244.334 g/mol	logS: -4.14692	SlogP: 4.1368	Reactive groups: 0

Topological Properties
Globularity: 0.100378	Sterimol/B1: 2.6404	Sterimol/B2: 3.235	Sterimol/B3: 3.3802
Sterimol/B4: 7.61304	Sterimol/L: 13.1366

Surface and Volume Properties
Accessible surface: 465.795	Positive charged surface: 320.91	Negative charged surface: 144.885	Volume: 252.625
Hydrophobic surface: 352.421	Hydrophilic surface: 113.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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.