MMsINC Database Search


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MMsINC code: MMs03444945

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

Oc1ccc(cc1)C(\C(=C/C)\c1ccc(O)cc1)CC

InChI:

InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3,5-12,18-20H,4H2,1-2H3/b17-3+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1917 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.27092	SlogP: 4.6949	Reactive groups: 0

Topological Properties
Globularity: 0.384486	Sterimol/B1: 2.56723	Sterimol/B2: 2.68665	Sterimol/B3: 6.36418
Sterimol/B4: 6.80645	Sterimol/L: 11.6249

Surface and Volume Properties
Accessible surface: 508.21	Positive charged surface: 328.317	Negative charged surface: 179.893	Volume: 280.375
Hydrophobic surface: 371.109	Hydrophilic surface: 137.101

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.