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MMsINC code: MMs03506859

Type: Neutral
Formula: C₁₄H₁₈N₂O₇

SMILES:

Oc1c(cccc1O)C(=O)NC(C(=O)NC(C(O)C)C(O)=O)C

InChI:

InChI=1/C14H18N2O7/c1-6(12(20)16-10(7(2)17)14(22)23)15-13(21)8-4-3-5-9(18)11(8)19/h3-7,10,17-19H,1-2H3,(H,15,21)(H,16,20)(H,22,23)/t6-,7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8415 kcal/mol

Physical Properties
Molecular Weight: 326.305 g/mol	logS: -1.4274	SlogP: -0.8337	Reactive groups: 0

Topological Properties
Globularity: 0.0501663	Sterimol/B1: 3.11354	Sterimol/B2: 3.56395	Sterimol/B3: 3.57302
Sterimol/B4: 5.43143	Sterimol/L: 16.8179

Surface and Volume Properties
Accessible surface: 556.563	Positive charged surface: 343.354	Negative charged surface: 213.21	Volume: 284.125
Hydrophobic surface: 254.621	Hydrophilic surface: 301.942

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03506860
PUBCHEM-ZINC06036903