MMsINC Database Search


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MMsINC code: MMs02561909

Type: Neutral
Formula: C₂₂H₂₄O₄

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OCCCCC)cc2

InChI:

InChI=1/C22H24O4/c1-3-5-6-13-24-18-11-12-19-20(14-18)25-15-21(22(19)23)26-17-9-7-16(4-2)8-10-17/h7-12,14-15H,3-6,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.845 kcal/mol

Physical Properties
Molecular Weight: 352.43 g/mol	logS: -6.89947	SlogP: 5.31347	Reactive groups: 1

Topological Properties
Globularity: 0.017509	Sterimol/B1: 3.48749	Sterimol/B2: 3.53507	Sterimol/B3: 3.677
Sterimol/B4: 5.20127	Sterimol/L: 23.9544

Surface and Volume Properties
Accessible surface: 676.244	Positive charged surface: 436.035	Negative charged surface: 240.209	Volume: 357.375
Hydrophobic surface: 582.524	Hydrophilic surface: 93.72

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.