MMsINC Database Search


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MMsINC code: MMs03780285

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(cc(cc2C)C)C(O)=C(C(CC(=O)C)c2ccccc2)C1=O

InChI:

InChI=1/C21H20O4/c1-12-9-13(2)20-17(10-12)19(23)18(21(24)25-20)16(11-14(3)22)15-7-5-4-6-8-15/h4-10,16,23H,11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.084 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -5.01362	SlogP: 4.25444	Reactive groups: 1

Topological Properties
Globularity: 0.229006	Sterimol/B1: 2.77257	Sterimol/B2: 3.07898	Sterimol/B3: 6.67015
Sterimol/B4: 6.86437	Sterimol/L: 14.1408

Surface and Volume Properties
Accessible surface: 581.279	Positive charged surface: 334.406	Negative charged surface: 246.873	Volume: 321.5
Hydrophobic surface: 497.644	Hydrophilic surface: 83.635

Pharmacophoric Properties
Hydrogen bond donors: 1	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.