MMsINC Database Search


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MMsINC code: MMs02291195

Type: Neutral
Formula: C₂₅H₂₈O₃

SMILES:

Oc1cc(-c2c(C)c(C)c(O)cc2C)c(O)cc1-c1c(C)c(C)c(cc1C)C

InChI:

InChI=1/C25H28O3/c1-12-8-13(2)24(17(6)15(12)4)19-10-23(28)20(11-22(19)27)25-14(3)9-21(26)16(5)18(25)7/h8-11,26-28H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.464 kcal/mol

Physical Properties
Molecular Weight: 376.496 g/mol	logS: -8.15578	SlogP: 6.29634	Reactive groups: 0

Topological Properties
Globularity: 0.0515819	Sterimol/B1: 4.02453	Sterimol/B2: 4.25884	Sterimol/B3: 4.74128
Sterimol/B4: 4.87504	Sterimol/L: 17.894

Surface and Volume Properties
Accessible surface: 647.094	Positive charged surface: 413.124	Negative charged surface: 233.725	Volume: 390
Hydrophobic surface: 530.264	Hydrophilic surface: 116.83

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.