MMsINC Database Search


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MMsINC code: MMs03407861

Type: Ionized
Formula: C₁₁H₁₃O₆-

SMILES:

OC1C=CC=C(C(=O)CCC(=O)[O-])C1C(O)O

InChI:

InChI=1/C11H14O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10-11,13,16-17H,4-5H2,(H,14,15)/p-1/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.193223 kcal/mol

Physical Properties
Molecular Weight: 241.219 g/mol	logS: -0.14168	SlogP: -2.1304	Reactive groups: 1

Topological Properties
Globularity: 0.12409	Sterimol/B1: 2.38329	Sterimol/B2: 2.76926	Sterimol/B3: 4.51579
Sterimol/B4: 6.68659	Sterimol/L: 13.0145

Surface and Volume Properties
Accessible surface: 427.591	Positive charged surface: 244.947	Negative charged surface: 182.644	Volume: 209.25
Hydrophobic surface: 182.064	Hydrophilic surface: 245.527

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs03407860
PUBCHEM-ZINC05835638