MMsINC Database Search


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MMsINC code: MMs00739421

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(cc(CC)c(OC(C(=O)C)C)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C21H20O4/c1-4-15-10-18-17(16-8-6-5-7-9-16)11-21(23)25-20(18)12-19(15)24-14(3)13(2)22/h5-12,14H,4H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.502 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -5.94048	SlogP: 3.77326	Reactive groups: 0

Topological Properties
Globularity: 0.0664065	Sterimol/B1: 2.53331	Sterimol/B2: 2.98143	Sterimol/B3: 4.23668
Sterimol/B4: 9.66612	Sterimol/L: 16.8318

Surface and Volume Properties
Accessible surface: 591.843	Positive charged surface: 342.685	Negative charged surface: 249.159	Volume: 331.125
Hydrophobic surface: 454.337	Hydrophilic surface: 137.506

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.