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MMsINC code: MMs01909592

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

o1cccc1CN1C(C(C(=O)c2ccccc2)=C(O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C23H19NO5/c1-28-17-11-9-15(10-12-17)20-19(21(25)16-6-3-2-4-7-16)22(26)23(27)24(20)14-18-8-5-13-29-18/h2-13,20,26H,14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8762 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -5.43245	SlogP: 4.4286	Reactive groups: 1

Topological Properties
Globularity: 0.142853	Sterimol/B1: 2.41381	Sterimol/B2: 3.86128	Sterimol/B3: 4.46326
Sterimol/B4: 9.25789	Sterimol/L: 15.3122

Surface and Volume Properties
Accessible surface: 604.07	Positive charged surface: 358.087	Negative charged surface: 245.984	Volume: 366
Hydrophobic surface: 478.262	Hydrophilic surface: 125.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01909593
IBS-ZINC04957681