MMsINC Database Search


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MMsINC code: MMs02686934

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(CC)c1ccccc1C(=O)NC(COC)C

InChI:

InChI=1/C13H19NO3/c1-4-17-12-8-6-5-7-11(12)13(15)14-10(2)9-16-3/h5-8,10H,4,9H2,1-3H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0084 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.37845	SlogP: 1.85	Reactive groups: 0

Topological Properties
Globularity: 0.0443974	Sterimol/B1: 2.02723	Sterimol/B2: 2.88514	Sterimol/B3: 3.65284
Sterimol/B4: 8.00208	Sterimol/L: 14.7741

Surface and Volume Properties
Accessible surface: 502.955	Positive charged surface: 375.488	Negative charged surface: 127.466	Volume: 243.375
Hydrophobic surface: 429.67	Hydrophilic surface: 73.285

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.