MMsINC Database Search


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MMsINC code: MMs02659010

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O\1c2c(NC(=O)/C/1=C\C(OCC)=O)cccc2

InChI:

InChI=1/C12H11NO4/c1-2-16-11(14)7-10-12(15)13-8-5-3-4-6-9(8)17-10/h3-7H,2H2,1H3,(H,13,15)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5714 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -3.41315	SlogP: 1.4645	Reactive groups: 0

Topological Properties
Globularity: 0.0365678	Sterimol/B1: 2.52231	Sterimol/B2: 3.38813	Sterimol/B3: 3.6928
Sterimol/B4: 4.28971	Sterimol/L: 15.1506

Surface and Volume Properties
Accessible surface: 446.724	Positive charged surface: 278.583	Negative charged surface: 168.141	Volume: 209.875
Hydrophobic surface: 332.769	Hydrophilic surface: 113.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.