MMsINC Database Search


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MMsINC code: MMs03039018

Type: Ionized
Formula: C₁₁H₁₄NO₄-

SMILES:

O(C)c1cc(C(N)C(=O)[O-])c(cc1OC)C

InChI:

InChI=1/C11H15NO4/c1-6-4-8(15-2)9(16-3)5-7(6)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)=84.8633 kcal/mol

Physical Properties
Molecular Weight: 224.236 g/mol	logS: -1.88077	SlogP: -0.14258	Reactive groups: 0

Topological Properties
Globularity: 0.0919642	Sterimol/B1: 2.19423	Sterimol/B2: 3.4468	Sterimol/B3: 3.80118
Sterimol/B4: 8.81533	Sterimol/L: 12.5546

Surface and Volume Properties
Accessible surface: 439.693	Positive charged surface: 303.52	Negative charged surface: 136.174	Volume: 213.75
Hydrophobic surface: 295.306	Hydrophilic surface: 144.387

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:

MMs03039017
PUBCHEM-ZINC03676874