MMsINC Database Search


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

MMsINC code: MMs00488166

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(cc(OC(C(OCC)=O)C)cc2)C(=CC1=O)C

InChI:

InChI=1/C15H16O5/c1-4-18-15(17)10(3)19-11-5-6-13-12(8-11)9(2)7-14(16)20-13/h5-8,10H,4H2,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2827 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -4.21437	SlogP: 2.3393	Reactive groups: 0

Topological Properties
Globularity: 0.0423035	Sterimol/B1: 2.35861	Sterimol/B2: 4.14576	Sterimol/B3: 4.67681
Sterimol/B4: 4.73423	Sterimol/L: 16.9913

Surface and Volume Properties
Accessible surface: 522.576	Positive charged surface: 318.683	Negative charged surface: 203.893	Volume: 259.375
Hydrophobic surface: 369.249	Hydrophilic surface: 153.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.