MMsINC Database Search


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MMsINC code: MMs00611955

Type: Neutral
Formula: C₂₃H₂₄O₃

SMILES:

O1c2c(ccc(OCC=C(C)C)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C23H24O3/c1-15(2)12-13-25-21-11-10-19-16(3)20(14-18-8-6-5-7-9-18)23(24)26-22(19)17(21)4/h5-12H,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.787 kcal/mol

Physical Properties
Molecular Weight: 348.442 g/mol	logS: -6.30824	SlogP: 5.27519	Reactive groups: 0

Topological Properties
Globularity: 0.0530011	Sterimol/B1: 2.09415	Sterimol/B2: 2.94841	Sterimol/B3: 5.19352
Sterimol/B4: 7.16965	Sterimol/L: 18.8739

Surface and Volume Properties
Accessible surface: 639.356	Positive charged surface: 392.123	Negative charged surface: 247.233	Volume: 359.375
Hydrophobic surface: 575.895	Hydrophilic surface: 63.461

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.