MMsINC Database Search


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MMsINC code: MMs03026763

Type: Neutral
Formula: C₁₀H₁₃NO₄

SMILES:

O(CCOC)c1ccc(O)cc1C(=O)N

InChI:

InChI=1/C10H13NO4/c1-14-4-5-15-9-3-2-7(12)6-8(9)10(11)13/h2-3,6,12H,4-5H2,1H3,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4743 kcal/mol

Physical Properties
Molecular Weight: 211.217 g/mol	logS: -1.46807	SlogP: 0.5163	Reactive groups: 0

Topological Properties
Globularity: 0.0369118	Sterimol/B1: 2.40455	Sterimol/B2: 3.49219	Sterimol/B3: 4.68843
Sterimol/B4: 5.1041	Sterimol/L: 13.344

Surface and Volume Properties
Accessible surface: 429.941	Positive charged surface: 322.615	Negative charged surface: 107.326	Volume: 196.5
Hydrophobic surface: 275.892	Hydrophilic surface: 154.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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.