MMsINC Database Search


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MMsINC code: MMs02382433

Type: Neutral
Formula: C₂₁H₁₆O₅

SMILES:

O1C(CC(=C)C1=O)(COC1=CC(Oc2c1cccc2)=O)c1ccccc1

InChI:

InChI=1/C21H16O5/c1-14-12-21(26-20(14)23,15-7-3-2-4-8-15)13-24-18-11-19(22)25-17-10-6-5-9-16(17)18/h2-11H,1,12-13H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.51 kcal/mol

Physical Properties
Molecular Weight: 348.354 g/mol	logS: -5.57006	SlogP: 3.6732	Reactive groups: 0

Topological Properties
Globularity: 0.147602	Sterimol/B1: 3.39841	Sterimol/B2: 4.00781	Sterimol/B3: 5.13024
Sterimol/B4: 8.31121	Sterimol/L: 15.0506

Surface and Volume Properties
Accessible surface: 580.254	Positive charged surface: 299.749	Negative charged surface: 280.505	Volume: 320.625
Hydrophobic surface: 418.432	Hydrophilic surface: 161.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.