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ACROSORGANICS-ZINC03598262

MMsINC code: MMs00015029

Type: Ionized
Formula: C₅H₆NO₃-

SMILES:

O=C1NC(CC1)C(=O)[O-]

InChI:

InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2787 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 128.107 g/mol	logS: -0.25193	SlogP: -1.9851	Reactive groups: 0

Topological Properties
Globularity: 0.313518	Sterimol/B1: 2.49064	Sterimol/B2: 2.50965	Sterimol/B3: 3.68539
Sterimol/B4: 4.61643	Sterimol/L: 8.52647

Surface and Volume Properties
Accessible surface: 279.047	Positive charged surface: 152.849	Negative charged surface: 126.198	Volume: 108.125
Hydrophobic surface: 111.946	Hydrophilic surface: 167.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00015028
ACROSORGANICS-ZINC03598262