MMsINC Database Search


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MMsINC code: MMs00668022

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC(C(OC)=O)c3ccccc3)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C21H20O5/c1-12-13(2)20(22)26-18-14(3)17(11-10-16(12)18)25-19(21(23)24-4)15-8-6-5-7-9-15/h5-11,19H,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.625 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.50527	SlogP: 4.09602	Reactive groups: 0

Topological Properties
Globularity: 0.0821069	Sterimol/B1: 3.30881	Sterimol/B2: 3.86419	Sterimol/B3: 4.98833
Sterimol/B4: 6.70694	Sterimol/L: 16.8837

Surface and Volume Properties
Accessible surface: 610.843	Positive charged surface: 381.663	Negative charged surface: 229.179	Volume: 337.5
Hydrophobic surface: 533.639	Hydrophilic surface: 77.204

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.