MMsINC Database Search


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MMsINC code: MMs02543436

Type: Ionized
Formula: C₉H₈NO₃-

SMILES:

O=C(CCC(=O)[O-])c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1341 kcal/mol

Physical Properties
Molecular Weight: 178.167 g/mol	logS: -0.6047	SlogP: -0.2056	Reactive groups: 0

Topological Properties
Globularity: 0.0178802	Sterimol/B1: 2.3744	Sterimol/B2: 2.37795	Sterimol/B3: 3.05579
Sterimol/B4: 4.76658	Sterimol/L: 13.0607

Surface and Volume Properties
Accessible surface: 372.324	Positive charged surface: 212.41	Negative charged surface: 159.915	Volume: 164.625
Hydrophobic surface: 227.612	Hydrophilic surface: 144.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02543435
OAKWOOD-ZINC02378812