MMsINC Database Search


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MMsINC code: MMs02315479

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9432 kcal/mol

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

Topological Properties
Globularity: 0.209107	Sterimol/B1: 2.25072	Sterimol/B2: 3.28086	Sterimol/B3: 3.51381
Sterimol/B4: 5.94653	Sterimol/L: 10.4301

Surface and Volume Properties
Accessible surface: 346.84	Positive charged surface: 220.664	Negative charged surface: 126.176	Volume: 159.625
Hydrophobic surface: 107.449	Hydrophilic surface: 239.391

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

MMs02315480
NCID-ZINC01681606