MMsINC Database Search


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MMsINC code: MMs03522565

Type: Neutral
Formula: C₂₆H₃₄O₃

SMILES:

O(C(=O)C=C)c1c(cc(cc1C(C)(C)C)C)Cc1cc(cc(C(C)(C)C)c1O)C

InChI:

InChI=1/C26H34O3/c1-10-22(27)29-24-19(12-17(3)14-21(24)26(7,8)9)15-18-11-16(2)13-20(23(18)28)25(4,5)6/h10-14,28H,1,15H2,2-9H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.147 kcal/mol

Physical Properties
Molecular Weight: 394.555 g/mol	logS: -8.02835	SlogP: 6.28621	Reactive groups: 0

Topological Properties
Globularity: 0.176676	Sterimol/B1: 2.69029	Sterimol/B2: 2.87047	Sterimol/B3: 5.86493
Sterimol/B4: 10.0454	Sterimol/L: 15.1388

Surface and Volume Properties
Accessible surface: 682.992	Positive charged surface: 433.309	Negative charged surface: 249.683	Volume: 421.75
Hydrophobic surface: 518.523	Hydrophilic surface: 164.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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.