MMsINC Database Search


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MMsINC code: MMs03495980

Type: Ionized
Formula: C₁₁H₁₁O₅-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])C(CO)C

InChI:

InChI=1/C11H12O5/c1-7(6-12)16-11(15)9-5-3-2-4-8(9)10(13)14/h2-5,7,12H,6H2,1H3,(H,13,14)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0343 kcal/mol

Physical Properties
Molecular Weight: 223.204 g/mol	logS: -2.12113	SlogP: -0.4123	Reactive groups: 0

Topological Properties
Globularity: 0.123662	Sterimol/B1: 2.52482	Sterimol/B2: 3.53327	Sterimol/B3: 4.45556
Sterimol/B4: 4.87148	Sterimol/L: 11.8824

Surface and Volume Properties
Accessible surface: 397.399	Positive charged surface: 213.096	Negative charged surface: 184.303	Volume: 199.875
Hydrophobic surface: 267.741	Hydrophilic surface: 129.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03495979
PUBCHEM-ZINC06020799