MMsINC Database Search


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MMsINC code: MMs00003394

Type: Ionized
Formula: C₁₂H₁₂NO₅-

SMILES:

O1CC(N(C1)C(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C12H13NO5/c14-11(15)10-7-17-8-13(10)12(16)18-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(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)=27.9325 kcal/mol

Physical Properties
Molecular Weight: 250.23 g/mol	logS: -1.75511	SlogP: -0.0022	Reactive groups: 0

Topological Properties
Globularity: 0.099028	Sterimol/B1: 3.25524	Sterimol/B2: 3.36413	Sterimol/B3: 4.03074
Sterimol/B4: 4.36768	Sterimol/L: 14.3833

Surface and Volume Properties
Accessible surface: 466.209	Positive charged surface: 273.053	Negative charged surface: 193.155	Volume: 223.5
Hydrophobic surface: 319.991	Hydrophilic surface: 146.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00003393
ACROSORGANICS-ZINC00057092