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NCID-ZINC01702536

MMsINC code: MMs02331843

Type: Neutral
Formula: C₇H₁₃NO₄

SMILES:

O(C(=O)CC(N)CC(OC)=O)C

InChI:

InChI=1/C7H13NO4/c1-11-6(9)3-5(8)4-7(10)12-2/h5H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8388 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 175.184 g/mol	logS: 0.13792	SlogP: -0.5601	Reactive groups: 1

Topological Properties
Globularity: 0.0549449	Sterimol/B1: 2.51205	Sterimol/B2: 2.86977	Sterimol/B3: 3.43344
Sterimol/B4: 3.57936	Sterimol/L: 14.4772

Surface and Volume Properties
Accessible surface: 388.231	Positive charged surface: 313.282	Negative charged surface: 74.9491	Volume: 165.25
Hydrophobic surface: 268.585	Hydrophilic surface: 119.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02331844
NCID-ZINC01702536