MMsINC Database Search


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MMsINC code: MMs02298419

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(CC(O)C)C(=O)N(C(Cc1ccccc1)C)C

InChI:

InChI=1/C14H21NO3/c1-11(9-13-7-5-4-6-8-13)15(3)14(17)18-10-12(2)16/h4-8,11-12,16H,9-10H2,1-3H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9632 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.01519	SlogP: 2.06677	Reactive groups: 0

Topological Properties
Globularity: 0.170785	Sterimol/B1: 2.01785	Sterimol/B2: 3.24196	Sterimol/B3: 3.96786
Sterimol/B4: 9.00198	Sterimol/L: 12.1849

Surface and Volume Properties
Accessible surface: 483.86	Positive charged surface: 334.693	Negative charged surface: 149.167	Volume: 263.25
Hydrophobic surface: 374.969	Hydrophilic surface: 108.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.