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MMsINC code: MMs02221716

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0242 kcal/mol

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

Topological Properties
Globularity: 0.142857	Sterimol/B1: 3.62481	Sterimol/B2: 3.65645	Sterimol/B3: 3.78362
Sterimol/B4: 6.00191	Sterimol/L: 13.7854

Surface and Volume Properties
Accessible surface: 450.046	Positive charged surface: 295.025	Negative charged surface: 155.021	Volume: 229.125
Hydrophobic surface: 233.152	Hydrophilic surface: 216.894

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

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Ions/Tautomers related molecules

MMs02221717
NCID-ZINC01558798