MMsINC Database Search


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MMsINC code: MMs03078764

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

OC(=O)C(=O)CC(=O)c1ccccc1N

InChI:

InChI=1/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9701 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -1.61978	SlogP: 0.4953	Reactive groups: 0

Topological Properties
Globularity: 0.00777389	Sterimol/B1: 2.27519	Sterimol/B2: 2.46975	Sterimol/B3: 2.55201
Sterimol/B4: 6.06736	Sterimol/L: 13.4887

Surface and Volume Properties
Accessible surface: 394.083	Positive charged surface: 221.751	Negative charged surface: 172.332	Volume: 180.5
Hydrophobic surface: 185.807	Hydrophilic surface: 208.276

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03078765
PUBCHEM-ZINC03869666