MMsINC Database Search


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MMsINC code: MMs00616235

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O1C(C)(C)C(CC1=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C14H17NO3/c1-14(2)11(8-12(16)18-14)13(17)15-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3596 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.38084	SlogP: 1.9109	Reactive groups: 0

Topological Properties
Globularity: 0.108217	Sterimol/B1: 2.40932	Sterimol/B2: 2.69987	Sterimol/B3: 4.68358
Sterimol/B4: 5.20813	Sterimol/L: 14.8306

Surface and Volume Properties
Accessible surface: 473.732	Positive charged surface: 277.932	Negative charged surface: 195.8	Volume: 243.875
Hydrophobic surface: 338.427	Hydrophilic surface: 135.305

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.