MMsINC Database Search


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MMsINC code: MMs00574253

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O=C([O-])c1ccc(cc1)C([NH3+])CC(=O)[O-]

InChI:

InChI=1/C10H11NO4/c11-8(5-9(12)13)6-1-3-7(4-2-6)10(14)15/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.2058 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.39347	SlogP: -2.4314	Reactive groups: 0

Topological Properties
Globularity: 0.116413	Sterimol/B1: 2.48764	Sterimol/B2: 3.53606	Sterimol/B3: 3.61397
Sterimol/B4: 5.01249	Sterimol/L: 12.9717

Surface and Volume Properties
Accessible surface: 392.341	Positive charged surface: 196.566	Negative charged surface: 195.775	Volume: 185.25
Hydrophobic surface: 164.581	Hydrophilic surface: 227.76

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

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Parent related molecule:

MMs00574252
CHEMBLOCK-ZINC04727183