MMsINC Database Search


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MMsINC code: MMs02221714

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O(C)c1ccc(cc1)C(C(N)C(O)=O)CC(O)=O

InChI:

InChI=1/C12H15NO5/c1-18-8-4-2-7(3-5-8)9(6-10(14)15)11(13)12(16)17/h2-5,9,11H,6,13H2,1H3,(H,14,15)(H,16,17)/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.51 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -0.90981	SlogP: 0.6654	Reactive groups: 0

Topological Properties
Globularity: 0.184233	Sterimol/B1: 3.64213	Sterimol/B2: 3.67099	Sterimol/B3: 4.40206
Sterimol/B4: 6.01443	Sterimol/L: 13.8597

Surface and Volume Properties
Accessible surface: 455.262	Positive charged surface: 307.83	Negative charged surface: 147.432	Volume: 229.5
Hydrophobic surface: 232.288	Hydrophilic surface: 222.974

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02221715
NCID-ZINC01558797