MMsINC Database Search


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MMsINC code: MMs02879035

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1ccc(NC(OCCC)=O)cc1

InChI:

InChI=1/C11H15NO3/c1-3-8-15-11(13)12-9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5179 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.24315	SlogP: 2.6537	Reactive groups: 0

Topological Properties
Globularity: 0.0214787	Sterimol/B1: 2.53523	Sterimol/B2: 3.05141	Sterimol/B3: 3.64654
Sterimol/B4: 4.15191	Sterimol/L: 16.8881

Surface and Volume Properties
Accessible surface: 456.178	Positive charged surface: 330.433	Negative charged surface: 125.744	Volume: 208.75
Hydrophobic surface: 362.551	Hydrophilic surface: 93.627

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.