MMsINC Database Search


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MMsINC code: MMs00012205

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C=O

InChI:

InChI=1/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4222 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.68348	SlogP: 2.32127	Reactive groups: 1

Topological Properties
Globularity: 0.132415	Sterimol/B1: 3.10034	Sterimol/B2: 3.97895	Sterimol/B3: 4.75839
Sterimol/B4: 5.70242	Sterimol/L: 12.4958

Surface and Volume Properties
Accessible surface: 501.716	Positive charged surface: 315.442	Negative charged surface: 186.275	Volume: 255.25
Hydrophobic surface: 368.291	Hydrophilic surface: 133.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.