MMsINC Database Search


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MMsINC code: MMs00747768

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(CNC(=O)C(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C13H18N2O3/c1-9(16)8-14-12(17)13(18)15-10(2)11-6-4-3-5-7-11/h3-7,9-10,16H,8H2,1-2H3,(H,14,17)(H,15,18)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2584 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.15546	SlogP: 0.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0512183	Sterimol/B1: 3.114	Sterimol/B2: 3.18129	Sterimol/B3: 3.77349
Sterimol/B4: 5.00144	Sterimol/L: 16.6753

Surface and Volume Properties
Accessible surface: 510.757	Positive charged surface: 320.823	Negative charged surface: 189.934	Volume: 248.375
Hydrophobic surface: 331.874	Hydrophilic surface: 178.883

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: no related molecules available.