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MMsINC code: MMs00856973

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)CNc1ccc(cc1)C(O)=O

InChI:

InChI=1/C23H23NO4/c1-2-27-22-14-18(15-24-20-11-9-19(10-12-20)23(25)26)8-13-21(22)28-16-17-6-4-3-5-7-17/h3-14,24H,2,15-16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.202 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -5.11451	SlogP: 5.5074	Reactive groups: 0

Topological Properties
Globularity: 0.0506746	Sterimol/B1: 2.3867	Sterimol/B2: 3.73492	Sterimol/B3: 3.82664
Sterimol/B4: 8.35549	Sterimol/L: 22.2514

Surface and Volume Properties
Accessible surface: 708.36	Positive charged surface: 441.635	Negative charged surface: 266.725	Volume: 372.875
Hydrophobic surface: 557.314	Hydrophilic surface: 151.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00856974
CHEMDIV-ZINC00679357