MMsINC Database Search


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MMsINC code: MMs00100375

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O=C([O-])C[NH+](CCc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C12H15NO4/c14-11(15)8-13(9-12(16)17)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3806 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.80599	SlogP: -3.38623	Reactive groups: 0

Topological Properties
Globularity: 0.0893441	Sterimol/B1: 2.80452	Sterimol/B2: 3.62432	Sterimol/B3: 4.36161
Sterimol/B4: 4.95406	Sterimol/L: 13.0786

Surface and Volume Properties
Accessible surface: 443.061	Positive charged surface: 236.973	Negative charged surface: 206.088	Volume: 226.25
Hydrophobic surface: 267.555	Hydrophilic surface: 175.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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

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Parent related molecule:

MMs00100374
ASINEX-ZINC00254925