MMsINC Database Search


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MMsINC code: MMs03219174

Type: Neutral
Formula: C₂₅H₁₈O₅

SMILES:

O(C(=O)C)c1cc(OC(=O)C)c2c3c1ccc1c3c(c3c(cccc3)c1OC)cc2

InChI:

InChI=1/C25H18O5/c1-13(26)29-21-12-22(30-14(2)27)19-10-11-20-23-16(8-9-18(21)24(19)23)15-6-4-5-7-17(15)25(20)28-3/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.506 kcal/mol

Physical Properties
Molecular Weight: 398.414 g/mol	logS: -9.10532	SlogP: 5.5964	Reactive groups: 0

Topological Properties
Globularity: 0.0482645	Sterimol/B1: 2.193	Sterimol/B2: 2.83416	Sterimol/B3: 4.33183
Sterimol/B4: 10.9815	Sterimol/L: 15.2416

Surface and Volume Properties
Accessible surface: 629.23	Positive charged surface: 346.06	Negative charged surface: 246.627	Volume: 370.375
Hydrophobic surface: 547.929	Hydrophilic surface: 81.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.