MMsINC Database Search


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MMsINC code: MMs00869946

Type: Neutral
Formula: C₂₈H₁₈O₄

SMILES:

O(C(=O)c1cc(ccc1)C(Oc1cc2c(cc1)cccc2)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C28H18O4/c29-27(31-25-14-12-19-6-1-3-8-21(19)17-25)23-10-5-11-24(16-23)28(30)32-26-15-13-20-7-2-4-9-22(20)18-26/h1-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.434 kcal/mol

Physical Properties
Molecular Weight: 418.448 g/mol	logS: -9.36876	SlogP: 6.4314	Reactive groups: 0

Topological Properties
Globularity: 0.0437161	Sterimol/B1: 2.097	Sterimol/B2: 4.14244	Sterimol/B3: 4.29917
Sterimol/B4: 7.79242	Sterimol/L: 23.0722

Surface and Volume Properties
Accessible surface: 713.613	Positive charged surface: 362.811	Negative charged surface: 332.029	Volume: 403
Hydrophobic surface: 652.763	Hydrophilic surface: 60.85

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: 0

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Ions/Tautomers related molecules: no related molecules available.