MMsINC Database Search


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MMsINC code: MMs01081760

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(CCCNC(=O)c1ccc(NC(=O)C)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4305 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.08487	SlogP: 1.4113	Reactive groups: 0

Topological Properties
Globularity: 0.0121406	Sterimol/B1: 2.45072	Sterimol/B2: 2.53573	Sterimol/B3: 2.58231
Sterimol/B4: 6.05407	Sterimol/L: 18.3679

Surface and Volume Properties
Accessible surface: 522.847	Positive charged surface: 373.901	Negative charged surface: 148.946	Volume: 248
Hydrophobic surface: 416.244	Hydrophilic surface: 106.603

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

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.