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MMsINC code: MMs02632634

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1CC)cccc2)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H20N2O4/c1-2-18-20-16-5-3-4-6-17(16)21(18)11-14(22)12-25-15-9-7-13(8-10-15)19(23)24/h3-10,14,22H,2,11-12H2,1H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0749 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.50423	SlogP: 3.00317	Reactive groups: 0

Topological Properties
Globularity: 0.0583563	Sterimol/B1: 2.40783	Sterimol/B2: 2.85315	Sterimol/B3: 4.7489
Sterimol/B4: 8.87484	Sterimol/L: 18.4194

Surface and Volume Properties
Accessible surface: 612.586	Positive charged surface: 370.559	Negative charged surface: 242.027	Volume: 322.875
Hydrophobic surface: 431.615	Hydrophilic surface: 180.971

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

MMs02632635
PUBCHEM-ZINC00098522