MMsINC Database Search


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MMsINC code: MMs03403886

Type: Neutral
Formula: C₅H₈NO₄-

SMILES:

OC(=O)C([NH-])CCC(O)=O

InChI:

InChI=1/C5H8NO4/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/q-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7438 kcal/mol

Physical Properties
Molecular Weight: 146.122 g/mol	logS: 0.61834	SlogP: -0.4127	Reactive groups: 0

Topological Properties
Globularity: 0.104473	Sterimol/B1: 2.56822	Sterimol/B2: 2.8443	Sterimol/B3: 3.18065
Sterimol/B4: 4.20908	Sterimol/L: 10.7968

Surface and Volume Properties
Accessible surface: 315.675	Positive charged surface: 183.991	Negative charged surface: 131.684	Volume: 125
Hydrophobic surface: 80.7718	Hydrophilic surface: 234.9032

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 1	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.