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MMsINC code: MMs02315481

Type: Neutral
Formula: C₇H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C7H13NO4/c1-4(3-5(9)10)7(2,8)6(11)12/h4H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t4-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8158 kcal/mol

Physical Properties
Molecular Weight: 175.184 g/mol	logS: 0.11375	SlogP: -0.1008	Reactive groups: 0

Topological Properties
Globularity: 0.191055	Sterimol/B1: 2.07378	Sterimol/B2: 3.37131	Sterimol/B3: 3.47602
Sterimol/B4: 5.55562	Sterimol/L: 11.3894

Surface and Volume Properties
Accessible surface: 350.586	Positive charged surface: 220.584	Negative charged surface: 130.002	Volume: 159
Hydrophobic surface: 105.333	Hydrophilic surface: 245.253

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02315482
NCID-ZINC01681607