MMsINC Database Search


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MMsINC code: MMs00604932

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(ccc(OCC=C(C)C)c2)C(=CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H20O4/c1-14(2)10-11-24-17-8-9-18-19(13-21(22)25-20(18)12-17)15-4-6-16(23-3)7-5-15/h4-10,12-13H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.651 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -5.80628	SlogP: 4.20819	Reactive groups: 0

Topological Properties
Globularity: 0.0355328	Sterimol/B1: 2.59977	Sterimol/B2: 3.58049	Sterimol/B3: 4.18453
Sterimol/B4: 9.20065	Sterimol/L: 17.3604

Surface and Volume Properties
Accessible surface: 618.376	Positive charged surface: 392.535	Negative charged surface: 225.84	Volume: 332.375
Hydrophobic surface: 514.833	Hydrophilic surface: 103.543

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.