MMsINC Database Search


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MMsINC code: MMs01372016

Type: Neutral
Formula: C₂₅H₂₀O₅

SMILES:

O1C\C(=C/c2ccccc2OCc2ccc(cc2)C(OC)=O)\C(=O)c2c1cccc2

InChI:

InChI=1/C25H20O5/c1-28-25(27)18-12-10-17(11-13-18)15-29-22-8-4-2-6-19(22)14-20-16-30-23-9-5-3-7-21(23)24(20)26/h2-14H,15-16H2,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.611 kcal/mol

Physical Properties
Molecular Weight: 400.43 g/mol	logS: -6.37233	SlogP: 4.9773	Reactive groups: 1

Topological Properties
Globularity: 0.049003	Sterimol/B1: 2.79624	Sterimol/B2: 3.26688	Sterimol/B3: 4.44241
Sterimol/B4: 10.2284	Sterimol/L: 19.1924

Surface and Volume Properties
Accessible surface: 694.816	Positive charged surface: 421.64	Negative charged surface: 273.176	Volume: 380.625
Hydrophobic surface: 593.235	Hydrophilic surface: 101.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.