MMsINC Database Search


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MMsINC code: MMs00680774

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OCC(OCc3ccccc3)=O)c2C)C(=CC1=O)CC

InChI:

InChI=1/C21H20O5/c1-3-16-11-19(22)26-21-14(2)18(10-9-17(16)21)24-13-20(23)25-12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1927 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -6.00354	SlogP: 4.09602	Reactive groups: 1

Topological Properties
Globularity: 0.0313985	Sterimol/B1: 2.54646	Sterimol/B2: 2.85997	Sterimol/B3: 4.48994
Sterimol/B4: 7.99129	Sterimol/L: 19.1457

Surface and Volume Properties
Accessible surface: 640.095	Positive charged surface: 384.896	Negative charged surface: 255.198	Volume: 338.375
Hydrophobic surface: 510.183	Hydrophilic surface: 129.912

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.