MMsINC Database Search


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MMsINC code: MMs02317127

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C)c1c(NC(=O)C)c(ccc1OC)C=O

InChI:

InChI=1/C11H13NO4/c1-7(14)12-10-8(6-13)4-5-9(15-2)11(10)16-3/h4-6H,1-3H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4283 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.7012	SlogP: 1.4747	Reactive groups: 1

Topological Properties
Globularity: 0.0868665	Sterimol/B1: 2.64354	Sterimol/B2: 3.84609	Sterimol/B3: 4.33716
Sterimol/B4: 6.51649	Sterimol/L: 12.0341

Surface and Volume Properties
Accessible surface: 433.545	Positive charged surface: 317.767	Negative charged surface: 115.778	Volume: 207.75
Hydrophobic surface: 327.982	Hydrophilic surface: 105.563

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.