MMsINC Database Search


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MMsINC code: MMs00448968

Type: Ionized
Formula: C₇H₉NO₅-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])C

InChI:

InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2728 kcal/mol

Physical Properties
Molecular Weight: 187.151 g/mol	logS: -0.36674	SlogP: -3.2289	Reactive groups: 0

Topological Properties
Globularity: 0.14962	Sterimol/B1: 2.76041	Sterimol/B2: 3.36902	Sterimol/B3: 3.58669
Sterimol/B4: 6.26149	Sterimol/L: 10.6994

Surface and Volume Properties
Accessible surface: 370.796	Positive charged surface: 179.617	Negative charged surface: 191.18	Volume: 159.875
Hydrophobic surface: 145.954	Hydrophilic surface: 224.842

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

search links for this molecule:

Parent related molecule:

MMs00448967
AURORAFEINCHEMIE-ZINC01764662