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MMsINC code: MMs02624455

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCOC)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C20H19NO5/c1-26-11-10-21-17(14-8-5-9-15(22)12-14)16(19(24)20(21)25)18(23)13-6-3-2-4-7-13/h2-9,12,17,22,24H,10-11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0127 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.64329	SlogP: 2.7124	Reactive groups: 1

Topological Properties
Globularity: 0.168214	Sterimol/B1: 3.85522	Sterimol/B2: 4.49645	Sterimol/B3: 4.50932
Sterimol/B4: 6.91193	Sterimol/L: 15.3071

Surface and Volume Properties
Accessible surface: 578.205	Positive charged surface: 372.367	Negative charged surface: 205.838	Volume: 331.125
Hydrophobic surface: 418.915	Hydrophilic surface: 159.29

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02624457
PHARMEK-ZINC04311954