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MMsINC code: MMs02890094

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

Oc1ccccc1CN(Cc1ccccc1O)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.571 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -3.73164	SlogP: 4.2412	Reactive groups: 0

Topological Properties
Globularity: 0.175706	Sterimol/B1: 2.40657	Sterimol/B2: 3.92384	Sterimol/B3: 4.3331
Sterimol/B4: 10.6689	Sterimol/L: 13.4998

Surface and Volume Properties
Accessible surface: 587.599	Positive charged surface: 356.31	Negative charged surface: 231.288	Volume: 342.625
Hydrophobic surface: 393.752	Hydrophilic surface: 193.847

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02890095
PUBCHEM-ZINC02504634