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MMsINC code: MMs02320354

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6925 kcal/mol

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

Topological Properties
Globularity: 0.0990092	Sterimol/B1: 2.17637	Sterimol/B2: 3.64757	Sterimol/B3: 5.16416
Sterimol/B4: 6.72818	Sterimol/L: 17.6198

Surface and Volume Properties
Accessible surface: 607.245	Positive charged surface: 358.748	Negative charged surface: 248.497	Volume: 317.5
Hydrophobic surface: 426.579	Hydrophilic surface: 180.666

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

MMs02320355
NCID-ZINC01687657