MMsINC Database Search


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MMsINC code: MMs02865197

Type: Neutral
Formula: C₅H₉NO₅

SMILES:

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

InChI:

InChI=1/C5H9NO5/c6-3(4(8)9)1-5(10,11)2-7/h2-3,10-11H,1,6H2,(H,8,9)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3042 kcal/mol

Physical Properties
Molecular Weight: 163.129 g/mol	logS: 0.83706	SlogP: -2.3318	Reactive groups: 1

Topological Properties
Globularity: 0.203861	Sterimol/B1: 2.63496	Sterimol/B2: 2.92491	Sterimol/B3: 3.77392
Sterimol/B4: 3.98538	Sterimol/L: 9.99501

Surface and Volume Properties
Accessible surface: 320.104	Positive charged surface: 192.603	Negative charged surface: 127.501	Volume: 133
Hydrophobic surface: 56.5442	Hydrophilic surface: 263.5598

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.