MMsINC Database Search


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MMsINC code: MMs02813719

Type: Neutral
Formula: C₂₁H₂₄O₂

SMILES:

O=C1c2c(cccc2)C(=O)C(C)=C1C\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C21H24O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2587 kcal/mol

Physical Properties
Molecular Weight: 308.421 g/mol	logS: -6.19561	SlogP: 5.4649	Reactive groups: 1

Topological Properties
Globularity: 0.19532	Sterimol/B1: 2.22167	Sterimol/B2: 2.77315	Sterimol/B3: 6.97918
Sterimol/B4: 7.40666	Sterimol/L: 15.1971

Surface and Volume Properties
Accessible surface: 589.81	Positive charged surface: 358.37	Negative charged surface: 231.44	Volume: 330.125
Hydrophobic surface: 508.267	Hydrophilic surface: 81.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.