MMsINC Database Search


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MMsINC code: MMs00020032

Type: Ionized
Formula: C₁₀H₁₂NO₅-

SMILES:

O(C)c1c(N)c(cc(OC)c1OC)C(=O)[O-]

InChI:

InChI=1/C10H13NO5/c1-14-6-4-5(10(12)13)7(11)9(16-3)8(6)15-2/h4H,11H2,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5587 kcal/mol

Physical Properties
Molecular Weight: 226.208 g/mol	logS: -1.48675	SlogP: -0.3419	Reactive groups: 0

Topological Properties
Globularity: 0.137882	Sterimol/B1: 2.59211	Sterimol/B2: 3.76946	Sterimol/B3: 5.38659
Sterimol/B4: 5.90517	Sterimol/L: 11.1448

Surface and Volume Properties
Accessible surface: 416.307	Positive charged surface: 314.327	Negative charged surface: 101.98	Volume: 202.375
Hydrophobic surface: 276.507	Hydrophilic surface: 139.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00020031
ALFAAESAR-ZINC00156108