MMsINC Database Search


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MMsINC code: MMs03079879

Type: Ionized
Formula: C₈H₁₆N₂O₄

SMILES:

OC1C([O-])C([NH2+]CC1O)CNC(=O)C

InChI:

InChI=1/C8H15N2O4/c1-4(11)9-2-5-7(13)8(14)6(12)3-10-5/h5-8,10,12,14H,2-3H2,1H3,(H,9,11)/q-1/p+1/t5-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.93327 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: 0.87424	SlogP: -3.411	Reactive groups: 0

Topological Properties
Globularity: 0.119222	Sterimol/B1: 3.01342	Sterimol/B2: 3.09442	Sterimol/B3: 4.14453
Sterimol/B4: 4.78351	Sterimol/L: 12.1209

Surface and Volume Properties
Accessible surface: 389.399	Positive charged surface: 284.922	Negative charged surface: 104.477	Volume: 186.375
Hydrophobic surface: 220.035	Hydrophilic surface: 169.364

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
Chiral centers: 4

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:

MMs03079878
PUBCHEM-ZINC03870770