MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01224156

Type: Ionized
Formula: C₁₄H₁₂NO₇-

SMILES:

O(C(=O)c1ccc(cc1NC(=O)\C=C\C(=O)[O-])C(OC)=O)C

InChI:

InChI=1/C14H13NO7/c1-21-13(19)8-3-4-9(14(20)22-2)10(7-8)15-11(16)5-6-12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8685 kcal/mol

Physical Properties
Molecular Weight: 306.25 g/mol	logS: -3.11254	SlogP: -0.4956	Reactive groups: 0

Topological Properties
Globularity: 0.00787021	Sterimol/B1: 2.38569	Sterimol/B2: 2.38698	Sterimol/B3: 3.871
Sterimol/B4: 8.99317	Sterimol/L: 16.1626

Surface and Volume Properties
Accessible surface: 541.503	Positive charged surface: 327.774	Negative charged surface: 213.73	Volume: 266.75
Hydrophobic surface: 319.912	Hydrophilic surface: 221.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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

search links for this molecule:

Parent related molecule:

MMs01224155
ENAMINE-ZINC00103077