MMsINC Database Search


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MMsINC code: MMs00648014

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC(C(OC(C)C)=O)C)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C21H20O5/c1-13(2)24-21(23)14(3)25-16-9-10-17-18(15-7-5-4-6-8-15)12-20(22)26-19(17)11-16/h4-14H,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.828 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.98867	SlogP: 3.57349	Reactive groups: 0

Topological Properties
Globularity: 0.0674667	Sterimol/B1: 4.01683	Sterimol/B2: 4.027	Sterimol/B3: 4.05043
Sterimol/B4: 7.37693	Sterimol/L: 17.4356

Surface and Volume Properties
Accessible surface: 633.257	Positive charged surface: 370.999	Negative charged surface: 262.258	Volume: 341.125
Hydrophobic surface: 471.291	Hydrophilic surface: 161.966

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.