MMsINC Database Search


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MMsINC code: MMs02086758

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

OC(CNC(CC(=O)Nc1ccccc1C)C(O)=O)C

InChI:

InChI=1/C14H20N2O4/c1-9-5-3-4-6-11(9)16-13(18)7-12(14(19)20)15-8-10(2)17/h3-6,10,12,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0829 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -1.51681	SlogP: 0.74722	Reactive groups: 0

Topological Properties
Globularity: 0.0911311	Sterimol/B1: 2.2639	Sterimol/B2: 4.63566	Sterimol/B3: 5.12643
Sterimol/B4: 5.72329	Sterimol/L: 14.4017

Surface and Volume Properties
Accessible surface: 532.834	Positive charged surface: 349.087	Negative charged surface: 183.747	Volume: 270.375
Hydrophobic surface: 359.916	Hydrophilic surface: 172.918

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.