MMsINC Database Search


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MMsINC code: MMs00936760

Type: Neutral
Formula: C₂₅H₁₈O₅

SMILES:

O1c2c(C=C(c3cc(OC)c(OC)cc3)C1=O)cc1c(occ1-c1ccccc1)c2

InChI:

InChI=1/C25H18O5/c1-27-21-9-8-16(12-24(21)28-2)18-10-17-11-19-20(15-6-4-3-5-7-15)14-29-23(19)13-22(17)30-25(18)26/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.455 kcal/mol

Physical Properties
Molecular Weight: 398.414 g/mol	logS: -8.52096	SlogP: 5.5766	Reactive groups: 0

Topological Properties
Globularity: 0.0878098	Sterimol/B1: 2.6983	Sterimol/B2: 2.94588	Sterimol/B3: 6.23901
Sterimol/B4: 7.94161	Sterimol/L: 18.375

Surface and Volume Properties
Accessible surface: 672.335	Positive charged surface: 416.285	Negative charged surface: 251.656	Volume: 375.25
Hydrophobic surface: 589.199	Hydrophilic surface: 83.136

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.