MMsINC Database Search


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MMsINC code: MMs02220167

Type: Neutral
Formula: C₁₆H₂₀O₂

SMILES:

Oc1cccc(O)c1C1C=C(CCC1=C(C)C)C

InChI:

InChI=1/C16H20O2/c1-10(2)12-8-7-11(3)9-13(12)16-14(17)5-4-6-15(16)18/h4-6,9,13,17-18H,7-8H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0012 kcal/mol

Physical Properties
Molecular Weight: 244.334 g/mol	logS: -3.42644	SlogP: 4.2579	Reactive groups: 0

Topological Properties
Globularity: 0.300498	Sterimol/B1: 1.98011	Sterimol/B2: 3.36189	Sterimol/B3: 4.20912
Sterimol/B4: 8.44015	Sterimol/L: 11.3335

Surface and Volume Properties
Accessible surface: 458.868	Positive charged surface: 303.813	Negative charged surface: 155.055	Volume: 252.75
Hydrophobic surface: 399.114	Hydrophilic surface: 59.754

Pharmacophoric Properties
Hydrogen bond donors: 2	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.