MMsINC Database Search


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MMsINC code: MMs00019357

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C(=O)c1cc(cc(N)c1)C(OC)=O)C

InChI:

InChI=1/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0439 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.86922	SlogP: 0.842	Reactive groups: 0

Topological Properties
Globularity: 0.0114446	Sterimol/B1: 2.3745	Sterimol/B2: 2.37638	Sterimol/B3: 2.84807
Sterimol/B4: 6.28016	Sterimol/L: 14.4398

Surface and Volume Properties
Accessible surface: 428.189	Positive charged surface: 317.253	Negative charged surface: 110.936	Volume: 191.75
Hydrophobic surface: 285.52	Hydrophilic surface: 142.669

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.