MMsINC Database Search


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MMsINC code: MMs03322937

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C(=O)C(NCc1ccccc1)COC)C

InChI:

InChI=1/C12H17NO3/c1-15-9-11(12(14)16-2)13-8-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6943 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.67619	SlogP: 1.2306	Reactive groups: 0

Topological Properties
Globularity: 0.0831338	Sterimol/B1: 2.13267	Sterimol/B2: 2.55857	Sterimol/B3: 3.91365
Sterimol/B4: 7.55364	Sterimol/L: 14.252

Surface and Volume Properties
Accessible surface: 482.465	Positive charged surface: 359.703	Negative charged surface: 122.762	Volume: 228.25
Hydrophobic surface: 425.842	Hydrophilic surface: 56.623

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.