MMsINC Database Search


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MMsINC code: MMs03085099

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)c1ccccc1C(=O)C(CN(C)C)C

InChI:

InChI=1/C13H17NO3/c1-9(8-14(2)3)12(15)10-6-4-5-7-11(10)13(16)17/h4-7,9H,8H2,1-3H3,(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7815 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -1.64077	SlogP: 1.7652	Reactive groups: 0

Topological Properties
Globularity: 0.0928079	Sterimol/B1: 2.2747	Sterimol/B2: 2.51807	Sterimol/B3: 4.62037
Sterimol/B4: 7.25308	Sterimol/L: 13.5775

Surface and Volume Properties
Accessible surface: 449.676	Positive charged surface: 316.929	Negative charged surface: 132.748	Volume: 235.5
Hydrophobic surface: 336.198	Hydrophilic surface: 113.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.