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MMsINC code: MMs02167291

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

OC(=O)CC(CC(=O)Nc1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO3/c25-22(15-20(16-23(26)27)18-9-5-2-6-10-18)24-21-13-11-19(12-14-21)17-7-3-1-4-8-17/h1-14,20H,15-16H2,(H,24,25)(H,26,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7926 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.47696	SlogP: 4.9407	Reactive groups: 0

Topological Properties
Globularity: 0.0906244	Sterimol/B1: 3.53062	Sterimol/B2: 5.02707	Sterimol/B3: 5.67565
Sterimol/B4: 5.98737	Sterimol/L: 18.3568

Surface and Volume Properties
Accessible surface: 646.078	Positive charged surface: 355.322	Negative charged surface: 279.389	Volume: 355.5
Hydrophobic surface: 525.289	Hydrophilic surface: 120.789

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02167292
MAYBRIDGE-ZINC04325236