MMsINC Database Search


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

MMsINC code: MMs00015696

Type: Ionized
Formula: C₁₉H₁₄NO₈-

SMILES:

Oc1c(cc2c(c1O)C(=O)c1c(cccc1)C2=O)C[NH+](CC(=O)[O-])CC(=O)[O
-]

InChI:

InChI=1/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9678 kcal/mol

Physical Properties
Molecular Weight: 384.32 g/mol	logS: -3.52074	SlogP: -2.9757	Reactive groups: 0

Topological Properties
Globularity: 0.0418412	Sterimol/B1: 3.2804	Sterimol/B2: 3.33463	Sterimol/B3: 4.25549
Sterimol/B4: 6.53105	Sterimol/L: 17.018

Surface and Volume Properties
Accessible surface: 568.755	Positive charged surface: 295.971	Negative charged surface: 272.784	Volume: 320.75
Hydrophobic surface: 275.13	Hydrophilic surface: 293.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 4	Basic groups: 1
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:

MMs00015695
ACROSORGANICS-ZINC03861001