MMsINC Database Search


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MMsINC code: MMs01663507

Type: Neutral
Formula: C₂₅H₂₀O₆

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)\C=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C25H20O6/c1-28-20-10-7-16(13-22(20)29-2)8-12-23(26)30-15-18-14-24(27)31-21-11-9-17-5-3-4-6-19(17)25(18)21/h3-14H,15H2,1-2H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.691 kcal/mol

Physical Properties
Molecular Weight: 416.429 g/mol	logS: -7.44112	SlogP: 4.416	Reactive groups: 0

Topological Properties
Globularity: 0.00849207	Sterimol/B1: 2.71315	Sterimol/B2: 2.84965	Sterimol/B3: 3.97526
Sterimol/B4: 7.62562	Sterimol/L: 20.3786

Surface and Volume Properties
Accessible surface: 703.022	Positive charged surface: 421.492	Negative charged surface: 272.84	Volume: 386.625
Hydrophobic surface: 579.976	Hydrophilic surface: 123.046

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.