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MMsINC code: MMs02302791

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

Oc1ccc(cc1)CC(NCCC(O)=O)C(O)=O

InChI:

InChI=1/C12H15NO5/c14-9-3-1-8(2-4-9)7-10(12(17)18)13-6-5-11(15)16/h1-4,10,13-14H,5-7H2,(H,15,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7769 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -0.6985	SlogP: 0.45217	Reactive groups: 0

Topological Properties
Globularity: 0.131719	Sterimol/B1: 2.37243	Sterimol/B2: 4.36218	Sterimol/B3: 4.64126
Sterimol/B4: 6.50935	Sterimol/L: 12.8512

Surface and Volume Properties
Accessible surface: 474.817	Positive charged surface: 294.898	Negative charged surface: 179.919	Volume: 232.625
Hydrophobic surface: 230.752	Hydrophilic surface: 244.065

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02302792
NCID-ZINC01666605