MMsINC Database Search


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MMsINC code: MMs00703644

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCCCOC

InChI:

InChI=1/C12H17NO3/c1-15-9-3-8-13-12(14)10-4-6-11(16-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0898 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.9258	SlogP: 1.4615	Reactive groups: 0

Topological Properties
Globularity: 0.0130548	Sterimol/B1: 2.37481	Sterimol/B2: 2.37648	Sterimol/B3: 2.63237
Sterimol/B4: 5.36694	Sterimol/L: 17.234

Surface and Volume Properties
Accessible surface: 486.15	Positive charged surface: 370.994	Negative charged surface: 115.156	Volume: 227.25
Hydrophobic surface: 422.441	Hydrophilic surface: 63.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.