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MMsINC code: MMs02433212

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(OC1)cc1CCN3C(Cc4c(C3)c(OC)c(O)cc4)c1c2

InChI:

InChI=1/C19H19NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.541 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.0355	SlogP: 3.14684	Reactive groups: 0

Topological Properties
Globularity: 0.0369462	Sterimol/B1: 2.22626	Sterimol/B2: 3.22291	Sterimol/B3: 3.75034
Sterimol/B4: 6.68497	Sterimol/L: 16.0408

Surface and Volume Properties
Accessible surface: 540.202	Positive charged surface: 400.826	Negative charged surface: 139.376	Volume: 301.125
Hydrophobic surface: 428.139	Hydrophilic surface: 112.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02433213
NCID-ZINC05049444