MMsINC Database Search


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MMsINC code: MMs00868517

Type: Neutral
Formula: C₂₅H₂₂O₄

SMILES:

o1c2c(cc(OCc3ccccc3C)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C25H22O4/c1-3-27-25(26)23-21-15-20(28-16-19-12-8-7-9-17(19)2)13-14-22(21)29-24(23)18-10-5-4-6-11-18/h4-15H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.951 kcal/mol

Physical Properties
Molecular Weight: 386.447 g/mol	logS: -8.22653	SlogP: 6.43032	Reactive groups: 0

Topological Properties
Globularity: 0.0174948	Sterimol/B1: 2.10526	Sterimol/B2: 2.46707	Sterimol/B3: 4.78207
Sterimol/B4: 9.33334	Sterimol/L: 19.7811

Surface and Volume Properties
Accessible surface: 686.996	Positive charged surface: 390.978	Negative charged surface: 291.049	Volume: 382.625
Hydrophobic surface: 622.492	Hydrophilic surface: 64.504

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.