MMsINC Database Search


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MMsINC code: MMs02061507

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OCCCNC(=O)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C13H18N2O3/c1-9-6-10(2)8-11(7-9)15-13(18)12(17)14-4-3-5-16/h6-8,16H,3-5H2,1-2H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5716 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.70661	SlogP: 0.74054	Reactive groups: 0

Topological Properties
Globularity: 0.0185573	Sterimol/B1: 2.37173	Sterimol/B2: 2.50442	Sterimol/B3: 3.21459
Sterimol/B4: 6.6285	Sterimol/L: 17.4871

Surface and Volume Properties
Accessible surface: 516.688	Positive charged surface: 354.258	Negative charged surface: 162.43	Volume: 246.125
Hydrophobic surface: 366.678	Hydrophilic surface: 150.01

Pharmacophoric Properties
Hydrogen bond donors: 3	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.