MMsINC Database Search


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

MMsINC code: MMs02202265

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(cccc2)C(OCC(OCCCC)=O)=CC1=O

InChI:

InChI=1/C15H16O5/c1-2-3-8-18-15(17)10-19-13-9-14(16)20-12-7-5-4-6-11(12)13/h4-7,9H,2-3,8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.293 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -4.30978	SlogP: 2.3064	Reactive groups: 1

Topological Properties
Globularity: 0.00991919	Sterimol/B1: 2.37771	Sterimol/B2: 2.38193	Sterimol/B3: 4.87262
Sterimol/B4: 5.47151	Sterimol/L: 18.1762

Surface and Volume Properties
Accessible surface: 539.475	Positive charged surface: 340.016	Negative charged surface: 199.459	Volume: 261.125
Hydrophobic surface: 403.75	Hydrophilic surface: 135.725

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.