MMsINC Database Search


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

MMsINC code: MMs00702248

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(ccc(OCC(O)=O)c2)C(=CC1=O)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6086 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -4.69328	SlogP: 2.6426	Reactive groups: 0

Topological Properties
Globularity: 0.0428945	Sterimol/B1: 2.20595	Sterimol/B2: 2.25434	Sterimol/B3: 4.03712
Sterimol/B4: 8.94123	Sterimol/L: 15.3246

Surface and Volume Properties
Accessible surface: 510.888	Positive charged surface: 314.302	Negative charged surface: 196.586	Volume: 257.25
Hydrophobic surface: 310.72	Hydrophilic surface: 200.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00702249
CHEMBRIDGE-ZINC02094099