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MMsINC code: MMs00484717

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

OC1CC(N(C1)C(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O

InChI:

InChI=1/C20H19NO5/c22-12-9-18(19(23)24)21(10-12)20(25)26-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18,22H,9-11H2,(H,23,24)/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8962 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.13056	SlogP: 2.4553	Reactive groups: 0

Topological Properties
Globularity: 0.0426824	Sterimol/B1: 3.02237	Sterimol/B2: 3.4428	Sterimol/B3: 3.63712
Sterimol/B4: 7.81531	Sterimol/L: 15.6327

Surface and Volume Properties
Accessible surface: 595.361	Positive charged surface: 353.012	Negative charged surface: 232.335	Volume: 328
Hydrophobic surface: 435.867	Hydrophilic surface: 159.494

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00484718
BACHEM-ZINC04521504