MMsINC Database Search


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MMsINC code: MMs00000868

Type: Ionized
Formula: C₁₀H₁₂NO₄-

SMILES:

O(C)c1cc(OC)ccc1C(N)C(=O)[O-]

InChI:

InChI=1/C10H13NO4/c1-14-6-3-4-7(8(5-6)15-2)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.22 kcal/mol

Physical Properties
Molecular Weight: 210.209 g/mol	logS: -1.40685	SlogP: -0.451	Reactive groups: 0

Topological Properties
Globularity: 0.103092	Sterimol/B1: 3.44627	Sterimol/B2: 3.54992	Sterimol/B3: 3.87575
Sterimol/B4: 5.23958	Sterimol/L: 11.5383

Surface and Volume Properties
Accessible surface: 404.001	Positive charged surface: 271.339	Negative charged surface: 132.662	Volume: 196.25
Hydrophobic surface: 256.777	Hydrophilic surface: 147.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00000867
ACDBLOCKS-ZINC02582465