MMsINC Database Search


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MMsINC code: MMs02110407

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C(=O)C(C(OC)=O)c1ccc(N)cc1)C

InChI:

InChI=1/C11H13NO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6024 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.83169	SlogP: 0.6984	Reactive groups: 0

Topological Properties
Globularity: 0.137983	Sterimol/B1: 2.3573	Sterimol/B2: 3.53312	Sterimol/B3: 4.15783
Sterimol/B4: 7.6558	Sterimol/L: 12.5673

Surface and Volume Properties
Accessible surface: 444.741	Positive charged surface: 333.174	Negative charged surface: 111.566	Volume: 208.375
Hydrophobic surface: 325.459	Hydrophilic surface: 119.282

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.