MMsINC Database Search


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

MMsINC code: MMs01379334

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)CCC(O)=O

InChI:

InChI=1/C14H18O5/c1-3-18-12-7-5-10(9-13(12)19-4-2)11(15)6-8-14(16)17/h5,7,9H,3-4,6,8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0865 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -2.20465	SlogP: 2.5315	Reactive groups: 0

Topological Properties
Globularity: 0.018729	Sterimol/B1: 2.37803	Sterimol/B2: 2.37849	Sterimol/B3: 2.56435
Sterimol/B4: 9.19301	Sterimol/L: 15.8388

Surface and Volume Properties
Accessible surface: 536.52	Positive charged surface: 366.18	Negative charged surface: 170.341	Volume: 256
Hydrophobic surface: 347.106	Hydrophilic surface: 189.414

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

MMs01379335
ENAMINE-ZINC03335190