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NCID-ZINC01530328

MMsINC code: MMs02218788

Type: Ionized
Formula: C₄H₈NO₄-

SMILES:

OC(C(N)C(=O)[O-])CO

InChI:

InChI=1/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/p-1/t2-,3+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5038 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.111 g/mol	logS: 0.86689	SlogP: -3.5832	Reactive groups: 0

Topological Properties
Globularity: 0.30892	Sterimol/B1: 2.75478	Sterimol/B2: 3.0799	Sterimol/B3: 3.28124
Sterimol/B4: 3.51534	Sterimol/L: 9.26638

Surface and Volume Properties
Accessible surface: 279.192	Positive charged surface: 159.628	Negative charged surface: 119.564	Volume: 112.625
Hydrophobic surface: 80.2309	Hydrophilic surface: 198.9611

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02218787
NCID-ZINC01530328