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MMsINC code: MMs01845353

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C22H19NO4/c24-16(14-27-17-11-9-15(10-12-17)22(25)26)13-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-12,16,24H,13-14H2,(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7312 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.02705	SlogP: 4.199	Reactive groups: 0

Topological Properties
Globularity: 0.0466089	Sterimol/B1: 2.82661	Sterimol/B2: 3.6041	Sterimol/B3: 4.00013
Sterimol/B4: 9.08617	Sterimol/L: 18.4437

Surface and Volume Properties
Accessible surface: 630.229	Positive charged surface: 341.705	Negative charged surface: 277.667	Volume: 346
Hydrophobic surface: 497.266	Hydrophilic surface: 132.963

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01845354
IBS-ZINC02368654