MMsINC Database Search


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MMsINC code: MMs02289190

Type: Ionized
Formula: C₁₁H₁₀NO₅-

SMILES:

Oc1cc(N/C(/O)=C\C(=O)C)ccc1C(=O)[O-]

InChI:

InChI=1/C11H11NO5/c1-6(13)4-10(15)12-7-2-3-8(11(16)17)9(14)5-7/h2-5,12,14-15H,1H3,(H,16,17)/p-1/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.83528 kcal/mol

Physical Properties
Molecular Weight: 236.203 g/mol	logS: -1.62381	SlogP: 0.156	Reactive groups: 1

Topological Properties
Globularity: 0.0281798	Sterimol/B1: 2.40225	Sterimol/B2: 3.30958	Sterimol/B3: 3.437
Sterimol/B4: 4.30673	Sterimol/L: 14.5078

Surface and Volume Properties
Accessible surface: 432.45	Positive charged surface: 213.282	Negative charged surface: 219.169	Volume: 205.375
Hydrophobic surface: 243.217	Hydrophilic surface: 189.233

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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:

MMs02289185
NCID-ZINC01649128