MMsINC Database Search


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MMsINC code: MMs02313226

Type: Neutral
Formula: C₂₁H₂₄O₂

SMILES:

O(C)c1ccc(cc1)C(c1ccc(OC)cc1)=C1CCCCC1

InChI:

InChI=1/C21H24O2/c1-22-19-12-8-17(9-13-19)21(16-6-4-3-5-7-16)18-10-14-20(23-2)15-11-18/h8-15H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7855 kcal/mol

Physical Properties
Molecular Weight: 308.421 g/mol	logS: -6.15079	SlogP: 5.28709	Reactive groups: 0

Topological Properties
Globularity: 0.109503	Sterimol/B1: 2.36078	Sterimol/B2: 3.61582	Sterimol/B3: 4.11429
Sterimol/B4: 8.99165	Sterimol/L: 16.3142

Surface and Volume Properties
Accessible surface: 582.523	Positive charged surface: 434.438	Negative charged surface: 148.086	Volume: 325.875
Hydrophobic surface: 560.753	Hydrophilic surface: 21.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.