MMsINC Database Search


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MMsINC code: MMs02578362

Type: Neutral
Formula: C₂₅H₂₂O₃

SMILES:

O1c2c(cc(cc2)CC)C(=O)C(OCc2cc(ccc2)C)=C1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.1 kcal/mol

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

Topological Properties
Globularity: 0.0388772	Sterimol/B1: 2.69587	Sterimol/B2: 3.96572	Sterimol/B3: 4.15736
Sterimol/B4: 8.72359	Sterimol/L: 17.3077

Surface and Volume Properties
Accessible surface: 654.252	Positive charged surface: 395.031	Negative charged surface: 259.22	Volume: 374.375
Hydrophobic surface: 589.618	Hydrophilic surface: 64.634

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.