MMsINC Database Search


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MMsINC code: MMs02343865

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O(C(=O)c1ccccc1)CC(N)(C(=O)[O-])C

InChI:

InChI=1/C11H13NO4/c1-11(12,10(14)15)7-16-9(13)8-5-3-2-4-6-8/h2-6H,7,12H2,1H3,(H,14,15)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5298 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -2.04147	SlogP: -0.6893	Reactive groups: 0

Topological Properties
Globularity: 0.0688735	Sterimol/B1: 2.47969	Sterimol/B2: 2.88418	Sterimol/B3: 4.43786
Sterimol/B4: 5.41103	Sterimol/L: 13.3031

Surface and Volume Properties
Accessible surface: 424.592	Positive charged surface: 224.881	Negative charged surface: 199.711	Volume: 205.75
Hydrophobic surface: 247.974	Hydrophilic surface: 176.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02343864
NCID-ZINC01718539