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PUBCHEM-ZINC05856294

MMsINC code: MMs03419833

Type: Ionized
Formula: C₁₈H₁₈NO₉-

SMILES:

O(C(=O)C)c1cc(ccc1OC(=O)C)\C=C/C(OCC(NC(=O)C)C(=O)[O-])=O

InChI:

InChI=1/C18H19NO9/c1-10(20)19-14(18(24)25)9-26-17(23)7-5-13-4-6-15(27-11(2)21)16(8-13)28-12(3)22/h4-8,14H,9H2,1-3H3,(H,19,20)(H,24,25)/p-1/b7-5-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3112 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.34 g/mol	logS: -3.41569	SlogP: -0.6518	Reactive groups: 0

Topological Properties
Globularity: 0.0937561	Sterimol/B1: 4.16015	Sterimol/B2: 4.54145	Sterimol/B3: 4.91794
Sterimol/B4: 5.65915	Sterimol/L: 18.1411

Surface and Volume Properties
Accessible surface: 667.156	Positive charged surface: 358.228	Negative charged surface: 308.928	Volume: 348
Hydrophobic surface: 439.295	Hydrophilic surface: 227.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03419832
PUBCHEM-ZINC05856294