MMsINC Database Search


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MMsINC code: MMs01355873

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

Oc1ccccc1C(OCC(=O)NCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6773 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.90444	SlogP: 0.6851	Reactive groups: 0

Topological Properties
Globularity: 0.0113526	Sterimol/B1: 2.43087	Sterimol/B2: 2.47425	Sterimol/B3: 4.06926
Sterimol/B4: 4.39141	Sterimol/L: 15.7962

Surface and Volume Properties
Accessible surface: 459.911	Positive charged surface: 303.451	Negative charged surface: 156.46	Volume: 209.75
Hydrophobic surface: 307.897	Hydrophilic surface: 152.014

Pharmacophoric Properties
Hydrogen bond donors: 2	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.