MMsINC Database Search


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MMsINC code: MMs03384165

Type: Neutral
Formula: C₂₈H₂₆O₂

SMILES:

OC(C(O)(c1ccccc1C)c1ccccc1)(c1ccccc1C)c1ccccc1

InChI:

InChI=1/C28H26O2/c1-21-13-9-11-19-25(21)27(29,23-15-5-3-6-16-23)28(30,24-17-7-4-8-18-24)26-20-12-10-14-22(26)2/h3-20,29-30H,1-2H3/t27-,28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=511.864 kcal/mol

Physical Properties
Molecular Weight: 394.514 g/mol	logS: -7.2049	SlogP: 6.09844	Reactive groups: 0

Topological Properties
Globularity: 0.415572	Sterimol/B1: 3.21176	Sterimol/B2: 3.78055	Sterimol/B3: 5.68634
Sterimol/B4: 7.78519	Sterimol/L: 13.1963

Surface and Volume Properties
Accessible surface: 584.313	Positive charged surface: 346.105	Negative charged surface: 238.208	Volume: 385.875
Hydrophobic surface: 543.962	Hydrophilic surface: 40.351

Pharmacophoric Properties
Hydrogen bond donors: 2	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.