MMsINC Database Search


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MMsINC code: MMs01080500

Type: Ionized
Formula: C₁₁H₁₂NO₆-

SMILES:

Oc1cccc(O)c1C[NH+](CC(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C11H13NO6/c13-8-2-1-3-9(14)7(8)4-12(5-10(15)16)6-11(17)18/h1-3,13-14H,4-6H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7004 kcal/mol

Physical Properties
Molecular Weight: 254.218 g/mol	logS: -1.02062	SlogP: -3.7511	Reactive groups: 0

Topological Properties
Globularity: 0.133318	Sterimol/B1: 3.14594	Sterimol/B2: 3.44265	Sterimol/B3: 4.04341
Sterimol/B4: 5.29213	Sterimol/L: 12.6969

Surface and Volume Properties
Accessible surface: 421.487	Positive charged surface: 229.631	Negative charged surface: 191.856	Volume: 217.25
Hydrophobic surface: 202.372	Hydrophilic surface: 219.115

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 1
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:

MMs01080499
CHEMSTAR-ZINC02198697