MMsINC Database Search


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

MMsINC code: MMs02631603

Type: Neutral
Formula: C₁₈H₁₄N₂O₅

SMILES:

O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1)\C=C\1/NC(=O)NC/1=O

InChI:

InChI=1/C18H14N2O5/c21-16-15(19-18(24)20-16)9-11-3-7-14(8-4-11)25-10-12-1-5-13(6-2-12)17(22)23/h1-9H,10H2,(H,22,23)(H2,19,20,21,24)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8021 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -4.26743	SlogP: 2.4105	Reactive groups: 0

Topological Properties
Globularity: 0.0318339	Sterimol/B1: 2.38363	Sterimol/B2: 4.4196	Sterimol/B3: 4.62078
Sterimol/B4: 4.69975	Sterimol/L: 19.8105

Surface and Volume Properties
Accessible surface: 583.32	Positive charged surface: 315.904	Negative charged surface: 267.417	Volume: 301.375
Hydrophobic surface: 321.726	Hydrophilic surface: 261.594

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02631604
PUBCHEM-ZINC00073264