MMsINC Database Search


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MMsINC code: MMs00000846

Type: Ionized
Formula: C₁₁H₁₄NO₅-

SMILES:

O(C)c1cc(OC)c(OC)cc1C(N)C(=O)[O-]

InChI:

InChI=1/C11H15NO5/c1-15-7-5-9(17-3)8(16-2)4-6(7)10(12)11(13)14/h4-5,10H,12H2,1-3H3,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3564 kcal/mol

Physical Properties
Molecular Weight: 240.235 g/mol	logS: -1.45723	SlogP: -0.4424	Reactive groups: 0

Topological Properties
Globularity: 0.103271	Sterimol/B1: 2.32584	Sterimol/B2: 3.07089	Sterimol/B3: 3.80334
Sterimol/B4: 9.18449	Sterimol/L: 11.9311

Surface and Volume Properties
Accessible surface: 449.269	Positive charged surface: 336.86	Negative charged surface: 112.409	Volume: 220.75
Hydrophobic surface: 301.029	Hydrophilic surface: 148.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00000845
ACDBLOCKS-ZINC02582452