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MMsINC code: MMs03412736

Type: Ionized
Formula: C₁₁H₁₂O₅-2

SMILES:

o1c(CCC(=O)[O-])c(cc1CCC)C(=O)[O-]

InChI:

InChI=1/C11H14O5/c1-2-3-7-6-8(11(14)15)9(16-7)4-5-10(12)13/h6H,2-5H2,1H3,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2136 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -2.56992	SlogP: -0.72196	Reactive groups: 0

Topological Properties
Globularity: 0.0724357	Sterimol/B1: 2.72264	Sterimol/B2: 3.08512	Sterimol/B3: 3.10395
Sterimol/B4: 6.77992	Sterimol/L: 13.3208

Surface and Volume Properties
Accessible surface: 445.374	Positive charged surface: 253.866	Negative charged surface: 191.508	Volume: 205.5
Hydrophobic surface: 236.742	Hydrophilic surface: 208.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

Parent related molecule:

MMs03412735
PUBCHEM-ZINC05844460