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MMsINC code: MMs02320350

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

OC(=O)C(NCCNC(C(O)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O4/c21-17(22)15(13-7-3-1-4-8-13)19-11-12-20-16(18(23)24)14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2,(H,21,22)(H,23,24)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7737 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -2.6519	SlogP: 2.0084	Reactive groups: 0

Topological Properties
Globularity: 0.0990808	Sterimol/B1: 2.13165	Sterimol/B2: 3.46284	Sterimol/B3: 5.42847
Sterimol/B4: 6.68328	Sterimol/L: 17.6212

Surface and Volume Properties
Accessible surface: 608.446	Positive charged surface: 359.126	Negative charged surface: 249.32	Volume: 316.75
Hydrophobic surface: 426.451	Hydrophilic surface: 181.995

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02320351
NCID-ZINC01687654