MMsINC Database Search


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MMsINC code: MMs01784727

Type: Neutral
Formula: C₂₄H₂₈O₂

SMILES:

O=C(C(C(C(C)C)CC(=O)c1ccccc1)C=C(C)C)c1ccccc1

InChI:

InChI=1/C24H28O2/c1-17(2)15-22(24(26)20-13-9-6-10-14-20)21(18(3)4)16-23(25)19-11-7-5-8-12-19/h5-15,18,21-22H,16H2,1-4H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.412 kcal/mol

Physical Properties
Molecular Weight: 348.486 g/mol	logS: -6.64535	SlogP: 5.9969	Reactive groups: 0

Topological Properties
Globularity: 0.108248	Sterimol/B1: 2.49626	Sterimol/B2: 3.39437	Sterimol/B3: 4.04278
Sterimol/B4: 10.0854	Sterimol/L: 15.4222

Surface and Volume Properties
Accessible surface: 616.654	Positive charged surface: 356.846	Negative charged surface: 259.807	Volume: 368.375
Hydrophobic surface: 544.421	Hydrophilic surface: 72.233

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

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.