MMsINC Database Search


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MMsINC code: MMs02312977

Type: Neutral
Formula: C₂₈H₂₂O₄

SMILES:

O(C(C(OC(=O)c1ccccc1)c1ccccc1)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C28H22O4/c29-27(23-17-9-3-10-18-23)31-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)32-28(30)24-19-11-4-12-20-24/h1-20,25-26H/t25-,26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.23 kcal/mol

Physical Properties
Molecular Weight: 422.48 g/mol	logS: -7.47848	SlogP: 6.374	Reactive groups: 0

Topological Properties
Globularity: 0.390922	Sterimol/B1: 2.45819	Sterimol/B2: 3.71749	Sterimol/B3: 6.66226
Sterimol/B4: 11.2314	Sterimol/L: 16.6566

Surface and Volume Properties
Accessible surface: 711.495	Positive charged surface: 370.467	Negative charged surface: 341.029	Volume: 418.5
Hydrophobic surface: 664.278	Hydrophilic surface: 47.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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.