MMsINC Database Search


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MMsINC code: MMs03514949

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

Oc1ccccc1C1C2(C(CC=C1C=C)C(=O)C(C)=C(C)C2=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.842 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -3.66781	SlogP: 4.1026	Reactive groups: 1

Topological Properties
Globularity: 0.285749	Sterimol/B1: 3.72409	Sterimol/B2: 4.57982	Sterimol/B3: 5.01274
Sterimol/B4: 5.81633	Sterimol/L: 13.0255

Surface and Volume Properties
Accessible surface: 519.598	Positive charged surface: 312.992	Negative charged surface: 206.605	Volume: 315.25
Hydrophobic surface: 413.528	Hydrophilic surface: 106.07

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.