MMsINC Database Search


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MMsINC code: MMs02598010

Type: Neutral
Formula: C₂₁H₁₈O₇

SMILES:

O1C=C(Oc2ccccc2OCC)C(=O)c2c1cc(OC(OCC=C)=O)cc2

InChI:

InChI=1/C21H18O7/c1-3-11-25-21(23)27-14-9-10-15-18(12-14)26-13-19(20(15)22)28-17-8-6-5-7-16(17)24-4-2/h3,5-10,12-13H,1,4,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.292 kcal/mol

Physical Properties
Molecular Weight: 382.368 g/mol	logS: -5.59733	SlogP: 4.2822	Reactive groups: 1

Topological Properties
Globularity: 0.0399555	Sterimol/B1: 2.45968	Sterimol/B2: 3.05098	Sterimol/B3: 5.08735
Sterimol/B4: 6.69103	Sterimol/L: 22.5678

Surface and Volume Properties
Accessible surface: 677.577	Positive charged surface: 389.266	Negative charged surface: 288.311	Volume: 350.375
Hydrophobic surface: 499.648	Hydrophilic surface: 177.929

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.