MMsINC Database Search


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MMsINC code: MMs01993254

Type: Neutral
Formula: C₂₁H₂₄O₂

SMILES:

O=C1C2C(CC(C)=C(C2)C)C(=O)C=C1c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H24O2/c1-12(2)15-5-7-16(8-6-15)17-11-20(22)18-9-13(3)14(4)10-19(18)21(17)23/h5-8,11-12,18-19H,9-10H2,1-4H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3683 kcal/mol

Physical Properties
Molecular Weight: 308.421 g/mol	logS: -4.78201	SlogP: 4.7078	Reactive groups: 1

Topological Properties
Globularity: 0.0643715	Sterimol/B1: 3.10645	Sterimol/B2: 4.11661	Sterimol/B3: 4.66083
Sterimol/B4: 4.90987	Sterimol/L: 16.7818

Surface and Volume Properties
Accessible surface: 563.653	Positive charged surface: 362.335	Negative charged surface: 201.318	Volume: 320.625
Hydrophobic surface: 453.066	Hydrophilic surface: 110.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.