MMsINC Database Search


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MMsINC code: MMs02313901

Type: Ionized
Formula: C₉H₈NO₃-

SMILES:

O=C(Cc1ccc(N)cc1)C(=O)[O-]

InChI:

InChI=1/C9H9NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5,10H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4601 kcal/mol

Physical Properties
Molecular Weight: 178.167 g/mol	logS: -1.72843	SlogP: -0.86973	Reactive groups: 0

Topological Properties
Globularity: 0.0642232	Sterimol/B1: 2.43589	Sterimol/B2: 2.48504	Sterimol/B3: 3.74297
Sterimol/B4: 4.84236	Sterimol/L: 12.5554

Surface and Volume Properties
Accessible surface: 369.935	Positive charged surface: 199.802	Negative charged surface: 170.133	Volume: 161.875
Hydrophobic surface: 174.933	Hydrophilic surface: 195.002

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:

MMs02313900
NCID-ZINC01679324