MMsINC Database Search


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MMsINC code: MMs00054590

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CCCC)c1cc(ccc1OC)C(=O)N

InChI:

InChI=1/C12H17NO3/c1-3-4-7-16-11-8-9(12(13)14)5-6-10(11)15-2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5967 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.78196	SlogP: 1.973	Reactive groups: 0

Topological Properties
Globularity: 0.0211173	Sterimol/B1: 2.37873	Sterimol/B2: 2.37898	Sterimol/B3: 5.31317
Sterimol/B4: 6.20164	Sterimol/L: 13.6812

Surface and Volume Properties
Accessible surface: 472.573	Positive charged surface: 346.335	Negative charged surface: 126.238	Volume: 226.375
Hydrophobic surface: 332.327	Hydrophilic surface: 140.246

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.