MMsINC Database Search


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MMsINC code: MMs02890099

Type: Ionized
Formula: C₁₀H₁₂NO₄-

SMILES:

Oc1ccc(cc1)CC(N)(C(=O)[O-])CO

InChI:

InChI=1/C10H13NO4/c11-10(6-12,9(14)15)5-7-1-3-8(13)4-2-7/h1-4,12-13H,5-6,11H2,(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3167 kcal/mol

Physical Properties
Molecular Weight: 210.209 g/mol	logS: -0.80307	SlogP: -1.62563	Reactive groups: 0

Topological Properties
Globularity: 0.10752	Sterimol/B1: 2.49915	Sterimol/B2: 2.76081	Sterimol/B3: 3.72498
Sterimol/B4: 5.08175	Sterimol/L: 12.0205

Surface and Volume Properties
Accessible surface: 383.474	Positive charged surface: 213.823	Negative charged surface: 169.651	Volume: 189
Hydrophobic surface: 200.994	Hydrophilic surface: 182.48

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02890098
PUBCHEM-ZINC02504651