MMsINC Database Search


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MMsINC code: MMs02878811

Type: Neutral
Formula: C₂₈H₂₆O₂

SMILES:

OC(C(O)(c1ccc(cc1)C)c1ccccc1)(c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C28H26O2/c1-21-13-17-25(18-14-21)27(29,23-9-5-3-6-10-23)28(30,24-11-7-4-8-12-24)26-19-15-22(2)16-20-26/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)=319.744 kcal/mol

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

Topological Properties
Globularity: 0.222967	Sterimol/B1: 3.7426	Sterimol/B2: 5.46711	Sterimol/B3: 5.97098
Sterimol/B4: 6.28946	Sterimol/L: 16.0696

Surface and Volume Properties
Accessible surface: 625.624	Positive charged surface: 381.456	Negative charged surface: 244.168	Volume: 394.625
Hydrophobic surface: 578.362	Hydrophilic surface: 47.262

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.