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MMsINC code: MMs00501537

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)C(N)CC(OCC)=O

InChI:

InChI=1/C12H17NO3/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7,11H,3,8,13H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2473 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.71748	SlogP: 1.7437	Reactive groups: 1

Topological Properties
Globularity: 0.0714674	Sterimol/B1: 2.46914	Sterimol/B2: 2.55729	Sterimol/B3: 4.76289
Sterimol/B4: 5.27504	Sterimol/L: 16.7119

Surface and Volume Properties
Accessible surface: 469.185	Positive charged surface: 333.157	Negative charged surface: 136.028	Volume: 223.875
Hydrophobic surface: 359.826	Hydrophilic surface: 109.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00501538
CHEMBLOCK-ZINC00140751