MMsINC Database Search


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

MMsINC code: MMs02874701

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

OC(=O)C(=O)Cc1cc(ccc1)-c1ccccc1N=C=O

InChI:

InChI=1/C16H11NO4/c18-10-17-14-7-2-1-6-13(14)12-5-3-4-11(8-12)9-15(19)16(20)21/h1-8H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9424 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.10379	SlogP: 2.51707	Reactive groups: 1

Topological Properties
Globularity: 0.140599	Sterimol/B1: 2.41123	Sterimol/B2: 2.47073	Sterimol/B3: 5.33043
Sterimol/B4: 7.09878	Sterimol/L: 14.2643

Surface and Volume Properties
Accessible surface: 502.905	Positive charged surface: 266.756	Negative charged surface: 231.722	Volume: 259.25
Hydrophobic surface: 291.524	Hydrophilic surface: 211.381

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02874702
PUBCHEM-ZINC02135214