MMsINC Database Search


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MMsINC code: MMs00707149

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(CNC(=O)C(=O)NCCc1ccccc1)C

InChI:

InChI=1/C13H18N2O3/c1-10(16)9-15-13(18)12(17)14-8-7-11-5-3-2-4-6-11/h2-6,10,16H,7-9H2,1H3,(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)=52.8384 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.88972	SlogP: -0.15773	Reactive groups: 0

Topological Properties
Globularity: 0.0358285	Sterimol/B1: 2.96745	Sterimol/B2: 3.38752	Sterimol/B3: 3.49097
Sterimol/B4: 3.99002	Sterimol/L: 18.3222

Surface and Volume Properties
Accessible surface: 523.205	Positive charged surface: 338.559	Negative charged surface: 184.646	Volume: 248.25
Hydrophobic surface: 350.709	Hydrophilic surface: 172.496

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.