MMsINC Database Search


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MMsINC code: MMs01074966

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

Oc1cc(NC(=O)C)ccc1C(=O)[O-]

InChI:

InChI=1/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.48997 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -1.46223	SlogP: -0.2859	Reactive groups: 0

Topological Properties
Globularity: 0.00831626	Sterimol/B1: 2.37431	Sterimol/B2: 2.38293	Sterimol/B3: 3.69339
Sterimol/B4: 4.06069	Sterimol/L: 12.7808

Surface and Volume Properties
Accessible surface: 373.418	Positive charged surface: 183.509	Negative charged surface: 189.91	Volume: 168.375
Hydrophobic surface: 203.276	Hydrophilic surface: 170.142

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

MMs01074965
CHEMSTAR-ZINC00394086