MMsINC Database Search


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MMsINC code: MMs00587256

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(OCC(=O)C)cc(c2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.872 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -5.80337	SlogP: 3.89799	Reactive groups: 1

Topological Properties
Globularity: 0.0932523	Sterimol/B1: 2.47526	Sterimol/B2: 3.2346	Sterimol/B3: 4.66032
Sterimol/B4: 9.70921	Sterimol/L: 14.7603

Surface and Volume Properties
Accessible surface: 584.215	Positive charged surface: 355.632	Negative charged surface: 228.583	Volume: 329.5
Hydrophobic surface: 501.82	Hydrophilic surface: 82.395

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.