MMsINC Database Search


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

MMsINC code: MMs02321240

Type: Neutral
Formula: C₁₄H₁₄O₆

SMILES:

o1c(ccc1C(OCC)=O)-c1oc(cc1)C(OCC)=O

InChI:

InChI=1/C14H14O6/c1-3-17-13(15)11-7-5-9(19-11)10-6-8-12(20-10)14(16)18-4-2/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8749 kcal/mol

Physical Properties
Molecular Weight: 278.26 g/mol	logS: -4.66988	SlogP: 2.893	Reactive groups: 0

Topological Properties
Globularity: 0.0079319	Sterimol/B1: 2.37506	Sterimol/B2: 2.37659	Sterimol/B3: 3.57779
Sterimol/B4: 6.07516	Sterimol/L: 18.8031

Surface and Volume Properties
Accessible surface: 552.767	Positive charged surface: 354.055	Negative charged surface: 198.711	Volume: 254.375
Hydrophobic surface: 405.58	Hydrophilic surface: 147.187

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.