MMsINC Database Search


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MMsINC code: MMs02238659

Type: Neutral
Formula: C₂₈H₁₈O₄

SMILES:

O(C(=O)C)c1c2c3c4c(cc2)c(OC(=O)C)c2c(c4ccc3c3c1cccc3)cccc2

InChI:

InChI=1/C28H18O4/c1-15(29)31-27-21-9-5-3-7-17(21)19-11-12-20-18-8-4-6-10-22(18)28(32-16(2)30)24-14-13-23(27)25(19)26(20)24/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.406 kcal/mol

Physical Properties
Molecular Weight: 418.448 g/mol	logS: -10.9328	SlogP: 6.741	Reactive groups: 0

Topological Properties
Globularity: 0.0289633	Sterimol/B1: 2.26547	Sterimol/B2: 2.78619	Sterimol/B3: 4.41864
Sterimol/B4: 9.13227	Sterimol/L: 16.3304

Surface and Volume Properties
Accessible surface: 641.13	Positive charged surface: 296.37	Negative charged surface: 295.813	Volume: 394.875
Hydrophobic surface: 576.456	Hydrophilic surface: 64.674

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.