MMsINC Database Search


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MMsINC code: MMs02357755

Type: Neutral
Formula: C₈H₁₃NO₃

SMILES:

O=C1NC(C(O)=O)C(C1)C(C)C

InChI:

InChI=1/C8H13NO3/c1-4(2)5-3-6(10)9-7(5)8(11)12/h4-5,7H,3H2,1-2H3,(H,9,10)(H,11,12)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9179 kcal/mol

Physical Properties
Molecular Weight: 171.196 g/mol	logS: -1.22369	SlogP: 0.2317	Reactive groups: 0

Topological Properties
Globularity: 0.250125	Sterimol/B1: 2.39978	Sterimol/B2: 3.77545	Sterimol/B3: 4.06453
Sterimol/B4: 4.65562	Sterimol/L: 9.62021

Surface and Volume Properties
Accessible surface: 344.164	Positive charged surface: 228.238	Negative charged surface: 115.925	Volume: 162.25
Hydrophobic surface: 153.436	Hydrophilic surface: 190.728

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02357756
NCID-ZINC01736067