MMsINC Database Search


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MMsINC code: MMs00745444

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O(CCCOc1ccc(cc1OC)C=O)c1c(C)c(ccc1C)C

InChI:

InChI=1/C20H24O4/c1-14-6-7-15(2)20(16(14)3)24-11-5-10-23-18-9-8-17(13-21)12-19(18)22-4/h6-9,12-13H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.921 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -4.3331	SlogP: 4.28086	Reactive groups: 1

Topological Properties
Globularity: 0.0864472	Sterimol/B1: 2.28043	Sterimol/B2: 4.05699	Sterimol/B3: 5.0835
Sterimol/B4: 6.94161	Sterimol/L: 18.2442

Surface and Volume Properties
Accessible surface: 634.314	Positive charged surface: 429.745	Negative charged surface: 204.569	Volume: 335.625
Hydrophobic surface: 553.482	Hydrophilic surface: 80.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.