MMsINC Database Search


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MMsINC code: MMs00003961

Type: Ionized
Formula: C₉H₈NO₃-

SMILES:

O=C(NCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7552 kcal/mol

Physical Properties
Molecular Weight: 178.167 g/mol	logS: -1.7873	SlogP: -0.8337	Reactive groups: 0

Topological Properties
Globularity: 0.0199834	Sterimol/B1: 2.31424	Sterimol/B2: 2.67215	Sterimol/B3: 3.4377
Sterimol/B4: 4.41225	Sterimol/L: 12.9377

Surface and Volume Properties
Accessible surface: 364.701	Positive charged surface: 184.718	Negative charged surface: 179.983	Volume: 164.875
Hydrophobic surface: 227.9	Hydrophilic surface: 136.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00003960
ACROSORGANICS-ZINC00097685