MMsINC Database Search


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MMsINC code: MMs02874835

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

OC(=O)C(=O)Cc1ccc(cc1)-c1cc(N=C=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1981 kcal/mol

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

Topological Properties
Globularity: 0.0328895	Sterimol/B1: 2.45447	Sterimol/B2: 3.20179	Sterimol/B3: 3.28027
Sterimol/B4: 5.4792	Sterimol/L: 17.8314

Surface and Volume Properties
Accessible surface: 504.07	Positive charged surface: 249.183	Negative charged surface: 243.816	Volume: 258.375
Hydrophobic surface: 280.128	Hydrophilic surface: 223.942

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

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Ions/Tautomers related molecules

MMs02874836
PUBCHEM-ZINC02135461