MMsINC Database Search


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MMsINC code: MMs00284331

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(CNC(=O)C(=O)Nc1ccc(cc1C)C)C

InChI:

InChI=1/C13H18N2O3/c1-8-4-5-11(9(2)6-8)15-13(18)12(17)14-7-10(3)16/h4-6,10,16H,7H2,1-3H3,(H,14,17)(H,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1702 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.5186	SlogP: 0.73894	Reactive groups: 0

Topological Properties
Globularity: 0.0226161	Sterimol/B1: 2.61783	Sterimol/B2: 2.88019	Sterimol/B3: 2.9681
Sterimol/B4: 5.83005	Sterimol/L: 16.9512

Surface and Volume Properties
Accessible surface: 519.467	Positive charged surface: 332.899	Negative charged surface: 186.568	Volume: 248
Hydrophobic surface: 362.342	Hydrophilic surface: 157.125

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.