MMsINC Database Search


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MMsINC code: MMs02949174

Type: Neutral
Formula: C₂₈H₂₂O₃

SMILES:

O(Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H22O3/c29-27(24-14-8-3-9-15-24)25-18-16-21(17-19-25)20-31-28(30)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-19,26H,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.886 kcal/mol

Physical Properties
Molecular Weight: 406.481 g/mol	logS: -7.31125	SlogP: 6.0593	Reactive groups: 0

Topological Properties
Globularity: 0.0653592	Sterimol/B1: 2.21764	Sterimol/B2: 3.77892	Sterimol/B3: 4.23917
Sterimol/B4: 8.5673	Sterimol/L: 20.214

Surface and Volume Properties
Accessible surface: 719.422	Positive charged surface: 386.233	Negative charged surface: 333.19	Volume: 407
Hydrophobic surface: 654.234	Hydrophilic surface: 65.188

Pharmacophoric Properties
Hydrogen bond donors: 0	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.