MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02601809

Type: Neutral
Formula: C₂₅H₂₀O₄

SMILES:

O1c2c(cccc2)C(=O)C(OCC(=O)c2cc(C)c(cc2)C)=C1c1ccccc1

InChI:

InChI=1/C25H20O4/c1-16-12-13-19(14-17(16)2)21(26)15-28-25-23(27)20-10-6-7-11-22(20)29-24(25)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.558 kcal/mol

Physical Properties
Molecular Weight: 384.431 g/mol	logS: -7.68199	SlogP: 5.14684	Reactive groups: 1

Topological Properties
Globularity: 0.0833283	Sterimol/B1: 2.56476	Sterimol/B2: 3.90411	Sterimol/B3: 5.46806
Sterimol/B4: 8.36926	Sterimol/L: 17.94

Surface and Volume Properties
Accessible surface: 669.093	Positive charged surface: 370.896	Negative charged surface: 298.198	Volume: 373.625
Hydrophobic surface: 601.391	Hydrophilic surface: 67.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.