MMsINC Database Search


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MMsINC code: MMs02373481

Type: Ionized
Formula: C₁₂H₁₁NO₆-2

SMILES:

O=C([O-])C([NH+](CC(=O)[O-])CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H13NO6/c14-9(15)6-13(7-10(16)17)11(12(18)19)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,14,15)(H,16,17)(H,18,19)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8484 kcal/mol

Physical Properties
Molecular Weight: 265.221 g/mol	logS: -2.00081	SlogP: -5.0422	Reactive groups: 0

Topological Properties
Globularity: 0.256025	Sterimol/B1: 3.55402	Sterimol/B2: 4.68364	Sterimol/B3: 4.85316
Sterimol/B4: 5.3788	Sterimol/L: 12.8481

Surface and Volume Properties
Accessible surface: 439.86	Positive charged surface: 189.073	Negative charged surface: 250.787	Volume: 230.875
Hydrophobic surface: 203.998	Hydrophilic surface: 235.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	Basic groups: 1
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:

MMs02373480
NCID-ZINC01860408