MMsINC Database Search


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MMsINC code: MMs00772092

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

OC(=O)\C=C/C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C12H11NO4/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(16)17/h2-7H,1H3,(H,13,15)(H,16,17)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.703 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.4009	SlogP: 1.4685	Reactive groups: 0

Topological Properties
Globularity: 0.0653906	Sterimol/B1: 2.65132	Sterimol/B2: 3.65371	Sterimol/B3: 3.80033
Sterimol/B4: 3.87489	Sterimol/L: 14.7172

Surface and Volume Properties
Accessible surface: 447.672	Positive charged surface: 247.302	Negative charged surface: 200.37	Volume: 213
Hydrophobic surface: 279.834	Hydrophilic surface: 167.838

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

MMs00772093
CHEMBRIDGE-ZINC04579284