MMsINC Database Search


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MMsINC code: MMs02914195

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CC(=O)NC(COC)C)c1ccccc1

InChI:

InChI=1/C12H17NO3/c1-10(8-15-2)13-12(14)9-16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9216 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.07768	SlogP: 1.2165	Reactive groups: 0

Topological Properties
Globularity: 0.0319004	Sterimol/B1: 2.15279	Sterimol/B2: 2.25233	Sterimol/B3: 4.12475
Sterimol/B4: 5.7914	Sterimol/L: 15.8889

Surface and Volume Properties
Accessible surface: 489.417	Positive charged surface: 349.253	Negative charged surface: 140.164	Volume: 227.25
Hydrophobic surface: 416.128	Hydrophilic surface: 73.289

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.