MMsINC Database Search


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MMsINC code: MMs03359560

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

OC(=O)C(NCCC(=O)c1ccccc1)C

InChI:

InChI=1/C12H15NO3/c1-9(12(15)16)13-8-7-11(14)10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1197 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.6617	SlogP: 1.3221	Reactive groups: 0

Topological Properties
Globularity: 0.0387885	Sterimol/B1: 2.25586	Sterimol/B2: 2.91534	Sterimol/B3: 3.83276
Sterimol/B4: 4.77336	Sterimol/L: 15.6304

Surface and Volume Properties
Accessible surface: 462.092	Positive charged surface: 278.589	Negative charged surface: 183.503	Volume: 218.875
Hydrophobic surface: 301.058	Hydrophilic surface: 161.034

Pharmacophoric Properties
Hydrogen bond donors: 3	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.