MMsINC Database Search


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MMsINC code: MMs00001272

Type: Ionized
Formula: C₁₀H₁₂NO₄-

SMILES:

O(C)c1ccc(OC)cc1C(N)C(=O)[O-]

InChI:

InChI=1/C10H13NO4/c1-14-6-3-4-8(15-2)7(5-6)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4719 kcal/mol

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

Topological Properties
Globularity: 0.0944677	Sterimol/B1: 3.23038	Sterimol/B2: 3.39822	Sterimol/B3: 3.91685
Sterimol/B4: 5.46763	Sterimol/L: 11.1781

Surface and Volume Properties
Accessible surface: 402.005	Positive charged surface: 275.56	Negative charged surface: 126.445	Volume: 196.5
Hydrophobic surface: 259.156	Hydrophilic surface: 142.849

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:

MMs00001271
ACDBLOCKS-ZINC03676816