MMsINC Database Search


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MMsINC code: MMs02578385

Type: Neutral
Formula: C₂₅H₂₂O₃

SMILES:

O1c2c(cc(cc2)CC)C(=O)C(OCc2ccccc2C)=C1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.126 kcal/mol

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

Topological Properties
Globularity: 0.0971841	Sterimol/B1: 3.16194	Sterimol/B2: 3.39261	Sterimol/B3: 5.3541
Sterimol/B4: 7.63414	Sterimol/L: 17.3154

Surface and Volume Properties
Accessible surface: 658.347	Positive charged surface: 390.909	Negative charged surface: 267.439	Volume: 373.875
Hydrophobic surface: 599.864	Hydrophilic surface: 58.483

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.