MMsINC Database Search


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MMsINC code: MMs02891574

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C(=O)c1cc(ncc1)C(OCC)=O)CC

InChI:

InChI=1/C11H13NO4/c1-3-15-10(13)8-5-6-12-9(7-8)11(14)16-4-2/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6686 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.69754	SlogP: 1.435	Reactive groups: 0

Topological Properties
Globularity: 0.0120925	Sterimol/B1: 2.37532	Sterimol/B2: 2.37642	Sterimol/B3: 3.80572
Sterimol/B4: 4.49113	Sterimol/L: 16.9748

Surface and Volume Properties
Accessible surface: 469.86	Positive charged surface: 329.157	Negative charged surface: 140.703	Volume: 212.25
Hydrophobic surface: 323.264	Hydrophilic surface: 146.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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.