MMsINC Database Search


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

MMsINC code: MMs02543371

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1cc(OCCCC(O)=O)ccc1C=O

InChI:

InChI=1/C12H14O5/c1-16-11-7-10(5-4-9(11)8-13)17-6-2-3-12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8783 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -1.57128	SlogP: 1.7513	Reactive groups: 1

Topological Properties
Globularity: 0.0146647	Sterimol/B1: 1.98015	Sterimol/B2: 2.37588	Sterimol/B3: 2.37679
Sterimol/B4: 7.18203	Sterimol/L: 15.6003

Surface and Volume Properties
Accessible surface: 475.52	Positive charged surface: 330.169	Negative charged surface: 145.351	Volume: 221.75
Hydrophobic surface: 302.091	Hydrophilic surface: 173.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02543372
OAKWOOD-ZINC02244156