MMsINC Database Search


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MMsINC code: MMs03724750

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

Oc1ccc(cc1C)C1C2(C(CC=C1C=C)C(=O)C(=CC2=O)C)C

InChI:

InChI=1/C21H22O3/c1-5-14-6-8-16-20(24)13(3)11-18(23)21(16,4)19(14)15-7-9-17(22)12(2)10-15/h5-7,9-11,16,19,22H,1,8H2,2-4H3/t16-,19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8659 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -3.81133	SlogP: 4.02092	Reactive groups: 1

Topological Properties
Globularity: 0.207167	Sterimol/B1: 2.71775	Sterimol/B2: 2.72923	Sterimol/B3: 5.65289
Sterimol/B4: 7.1543	Sterimol/L: 14.1859

Surface and Volume Properties
Accessible surface: 536.266	Positive charged surface: 316.052	Negative charged surface: 220.214	Volume: 319.625
Hydrophobic surface: 381.735	Hydrophilic surface: 154.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.