MMsINC Database Search


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MMsINC code: MMs00047962

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O1CC1COc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C11H13NO3/c1-8(13)12-9-2-4-10(5-3-9)14-6-11-7-15-11/h2-5,11H,6-7H2,1H3,(H,12,13)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4364 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.93619	SlogP: 1.4226	Reactive groups: 1

Topological Properties
Globularity: 0.0178168	Sterimol/B1: 2.6608	Sterimol/B2: 2.79792	Sterimol/B3: 3.41931
Sterimol/B4: 4.32942	Sterimol/L: 15.8048

Surface and Volume Properties
Accessible surface: 436.715	Positive charged surface: 253.72	Negative charged surface: 182.995	Volume: 202
Hydrophobic surface: 347.904	Hydrophilic surface: 88.811

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.