MMsINC Database Search


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MMsINC code: MMs01631668

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(CC(=O)NCCc1ccc(OC)cc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C23H23NO3/c1-26-20-13-11-18(12-14-20)15-16-24-23(25)17-27-22-10-6-5-9-21(22)19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.78 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.91396	SlogP: 4.09987	Reactive groups: 0

Topological Properties
Globularity: 0.0366105	Sterimol/B1: 2.61433	Sterimol/B2: 4.75928	Sterimol/B3: 5.00865
Sterimol/B4: 7.04907	Sterimol/L: 20.1749

Surface and Volume Properties
Accessible surface: 683.63	Positive charged surface: 442.196	Negative charged surface: 238.039	Volume: 368.625
Hydrophobic surface: 624.347	Hydrophilic surface: 59.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.