MMsINC Database Search


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MMsINC code: MMs02348670

Type: Neutral
Formula: C₂₄H₂₈O₂

SMILES:

Oc1ccc(cc1CC=C)/C(=C(/CC)\c1cc(CC=C)c(O)cc1)/CC

InChI:

InChI=1/C24H28O2/c1-5-9-19-15-17(11-13-23(19)25)21(7-3)22(8-4)18-12-14-24(26)20(16-18)10-6-2/h5-6,11-16,25-26H,1-2,7-10H2,3-4H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.474 kcal/mol

Physical Properties
Molecular Weight: 348.486 g/mol	logS: -7.54272	SlogP: 6.28554	Reactive groups: 0

Topological Properties
Globularity: 0.125994	Sterimol/B1: 2.49811	Sterimol/B2: 4.1196	Sterimol/B3: 4.86734
Sterimol/B4: 7.39218	Sterimol/L: 17.3286

Surface and Volume Properties
Accessible surface: 643.063	Positive charged surface: 415.069	Negative charged surface: 227.994	Volume: 379.875
Hydrophobic surface: 437.192	Hydrophilic surface: 205.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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.