MMsINC Database Search


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MMsINC code: MMs00400049

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O(C)c1c2C=C(C=O)C(=O)Nc2c(OC)cc1

InChI:

InChI=1/C12H11NO4/c1-16-9-3-4-10(17-2)11-8(9)5-7(6-14)12(15)13-11/h3-6H,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2379 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.35809	SlogP: 1.2382	Reactive groups: 1

Topological Properties
Globularity: 0.017441	Sterimol/B1: 2.3726	Sterimol/B2: 2.37832	Sterimol/B3: 2.38781
Sterimol/B4: 8.71645	Sterimol/L: 12.0575

Surface and Volume Properties
Accessible surface: 431.095	Positive charged surface: 322.08	Negative charged surface: 109.015	Volume: 213.125
Hydrophobic surface: 298.601	Hydrophilic surface: 132.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.