MMsINC Database Search


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MMsINC code: MMs00780473

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(CNC(=O)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C12H16N2O3/c1-9(15)7-13-11(16)12(17)14-8-10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3,(H,13,16)(H,14,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2603 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.82825	SlogP: 0.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0518161	Sterimol/B1: 2.91635	Sterimol/B2: 3.12332	Sterimol/B3: 4.04172
Sterimol/B4: 4.11592	Sterimol/L: 16.9045

Surface and Volume Properties
Accessible surface: 491.884	Positive charged surface: 316.57	Negative charged surface: 175.314	Volume: 232.625
Hydrophobic surface: 316.451	Hydrophilic surface: 175.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.