MMsINC Database Search


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MMsINC code: MMs02578361

Type: Neutral
Formula: C₂₅H₂₂O₃

SMILES:

O1c2c(cc(cc2)CC)C(=O)C(OCc2ccc(cc2)C)=C1c1ccccc1

InChI:

InChI=1/C25H22O3/c1-3-18-13-14-22-21(15-18)23(26)25(24(28-22)20-7-5-4-6-8-20)27-16-19-11-9-17(2)10-12-19/h4-15H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.097 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -7.86586	SlogP: 5.98449	Reactive groups: 1

Topological Properties
Globularity: 0.0355788	Sterimol/B1: 2.61809	Sterimol/B2: 3.55914	Sterimol/B3: 4.0249
Sterimol/B4: 8.49501	Sterimol/L: 18.2436

Surface and Volume Properties
Accessible surface: 654.283	Positive charged surface: 398.379	Negative charged surface: 255.904	Volume: 372
Hydrophobic surface: 590.359	Hydrophilic surface: 63.924

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.