MMsINC Database Search


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MMsINC code: MMs02251044

Type: Neutral
Formula: C₂₁H₂₄O₂

SMILES:

O(CC=C)c1ccc(cc1)C(C)(C)c1ccc(OCC=C)cc1

InChI:

InChI=1/C21H24O2/c1-5-15-22-19-11-7-17(8-12-19)21(3,4)18-9-13-20(14-10-18)23-16-6-2/h5-14H,1-2,15-16H2,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.289 kcal/mol

Physical Properties
Molecular Weight: 308.421 g/mol	logS: -5.62492	SlogP: 5.1421	Reactive groups: 0

Topological Properties
Globularity: 0.0953499	Sterimol/B1: 2.11837	Sterimol/B2: 2.72528	Sterimol/B3: 5.23513
Sterimol/B4: 8.1993	Sterimol/L: 18.7728

Surface and Volume Properties
Accessible surface: 620.03	Positive charged surface: 375.154	Negative charged surface: 244.876	Volume: 332.625
Hydrophobic surface: 454.969	Hydrophilic surface: 165.061

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.