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MMsINC code: MMs02339376

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

OC(=O)C(C(C(=O)Nc1ccccc1)C)C

InChI:

InChI=1/C12H15NO3/c1-8(9(2)12(15)16)11(14)13-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,13,14)(H,15,16)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4067 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.75019	SlogP: 1.9819	Reactive groups: 0

Topological Properties
Globularity: 0.0879539	Sterimol/B1: 2.29224	Sterimol/B2: 2.46096	Sterimol/B3: 4.41599
Sterimol/B4: 5.54171	Sterimol/L: 14.461

Surface and Volume Properties
Accessible surface: 436.758	Positive charged surface: 266.097	Negative charged surface: 170.661	Volume: 215.375
Hydrophobic surface: 296.03	Hydrophilic surface: 140.728

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02339377
NCID-ZINC01712652