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MMsINC code: MMs03921975

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

SMILES:

Oc1ccc(cc1)CC(NC(=O)CCC(N)C(O)=O)C(O)=O

InChI:

InChI=1/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5901 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -0.99726	SlogP: -0.30383	Reactive groups: 0

Topological Properties
Globularity: 0.0831306	Sterimol/B1: 2.64966	Sterimol/B2: 4.41306	Sterimol/B3: 5.39958
Sterimol/B4: 6.84789	Sterimol/L: 14.3844

Surface and Volume Properties
Accessible surface: 554.817	Positive charged surface: 347.036	Negative charged surface: 207.781	Volume: 276.625
Hydrophobic surface: 242.483	Hydrophilic surface: 312.334

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs03921976
SIAL-ZINC04545884