MMsINC Database Search


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MMsINC code: MMs00694778

Type: Ionized
Formula: C₁₁H₁₀NO₅-

SMILES:

O(C(=O)C(=O)Nc1ccccc1C(=O)[O-])CC

InChI:

InChI=1/C11H11NO5/c1-2-17-11(16)9(13)12-8-6-4-3-5-7(8)10(14)15/h3-6H,2H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6818 kcal/mol

Physical Properties
Molecular Weight: 236.203 g/mol	logS: -2.5522	SlogP: -0.4483	Reactive groups: 0

Topological Properties
Globularity: 0.0570522	Sterimol/B1: 2.42777	Sterimol/B2: 4.4002	Sterimol/B3: 4.60837
Sterimol/B4: 5.17637	Sterimol/L: 13.8172

Surface and Volume Properties
Accessible surface: 435.493	Positive charged surface: 225.265	Negative charged surface: 210.227	Volume: 207.125
Hydrophobic surface: 253.356	Hydrophilic surface: 182.137

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

MMs00694777
CHEMBRIDGE-ZINC01610721