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MMsINC code: MMs01751707

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1)CNC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C18H20N2O4/c1-24-15-9-5-8-14(10-15)12-19-18(23)20-16(17(21)22)11-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2258 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.24782	SlogP: 2.45667	Reactive groups: 1

Topological Properties
Globularity: 0.0656054	Sterimol/B1: 2.34721	Sterimol/B2: 5.01457	Sterimol/B3: 5.61803
Sterimol/B4: 6.21616	Sterimol/L: 16.4808

Surface and Volume Properties
Accessible surface: 611.731	Positive charged surface: 384.079	Negative charged surface: 227.652	Volume: 316.75
Hydrophobic surface: 463.054	Hydrophilic surface: 148.677

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01751708
IBS-ZINC00543655