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MMsINC code: MMs02862616

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

Oc1ccccc1C(NCCNC(C(O)=O)c1ccccc1O)C(O)=O

InChI:

InChI=1/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.17 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -1.928	SlogP: 1.4196	Reactive groups: 0

Topological Properties
Globularity: 0.0551265	Sterimol/B1: 2.89112	Sterimol/B2: 3.1402	Sterimol/B3: 4.42773
Sterimol/B4: 6.72191	Sterimol/L: 17.9878

Surface and Volume Properties
Accessible surface: 619.431	Positive charged surface: 382.239	Negative charged surface: 237.192	Volume: 328.25
Hydrophobic surface: 367.281	Hydrophilic surface: 252.15

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02862617
PUBCHEM-ZINC02039822