MMsINC Database Search


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MMsINC code: MMs01797359

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O1c2c(C=C(C(=O)C)C1=O)cc(N)cc2OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7272 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.89056	SlogP: 1.1688	Reactive groups: 1

Topological Properties
Globularity: 0.0147724	Sterimol/B1: 2.41611	Sterimol/B2: 2.44207	Sterimol/B3: 4.42574
Sterimol/B4: 5.29424	Sterimol/L: 12.8123

Surface and Volume Properties
Accessible surface: 426.519	Positive charged surface: 279.67	Negative charged surface: 146.848	Volume: 210
Hydrophobic surface: 267.649	Hydrophilic surface: 158.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.