MMsINC Database Search


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MMsINC code: MMs03418807

Type: Neutral
Formula: C₂₄H₃₀O₄

SMILES:

Oc1c(CC=C(C)C)c(cc(O)c1CC=C(C)C)CCc1cc(O)c(O)cc1

InChI:

InChI=1/C24H30O4/c1-15(2)5-10-19-18(9-7-17-8-12-21(25)23(27)13-17)14-22(26)20(24(19)28)11-6-16(3)4/h5-6,8,12-14,25-28H,7,9-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.164 kcal/mol

Physical Properties
Molecular Weight: 382.5 g/mol	logS: -6.0663	SlogP: 5.31148	Reactive groups: 0

Topological Properties
Globularity: 0.0970434	Sterimol/B1: 3.07721	Sterimol/B2: 3.34825	Sterimol/B3: 5.15003
Sterimol/B4: 8.95286	Sterimol/L: 17.9747

Surface and Volume Properties
Accessible surface: 686.336	Positive charged surface: 453.643	Negative charged surface: 232.693	Volume: 397.375
Hydrophobic surface: 517.624	Hydrophilic surface: 168.712

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.