MMsINC Database Search


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MMsINC code: MMs02093433

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O1CC1COc1ccc(cc1)CC(=O)N

InChI:

InChI=1/C11H13NO3/c12-11(13)5-8-1-3-9(4-2-8)14-6-10-7-15-10/h1-4,10H,5-7H2,(H2,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1879 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.04033	SlogP: 0.49197	Reactive groups: 1

Topological Properties
Globularity: 0.0405408	Sterimol/B1: 2.62566	Sterimol/B2: 2.75294	Sterimol/B3: 3.61967
Sterimol/B4: 4.81147	Sterimol/L: 15.1442

Surface and Volume Properties
Accessible surface: 438.816	Positive charged surface: 271.858	Negative charged surface: 166.958	Volume: 200.5
Hydrophobic surface: 296.021	Hydrophilic surface: 142.795

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: no related molecules available.