MMsINC Database Search


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MMsINC code: MMs00697177

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CCCOc2ccccc2)cc1

InChI:

InChI=1/C23H23NO3/c25-23(12-7-17-26-21-10-5-2-6-11-21)24-20-13-15-22(16-14-20)27-18-19-8-3-1-4-9-19/h1-6,8-11,13-16H,7,12,17-18H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1043 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.33366	SlogP: 5.3297	Reactive groups: 0

Topological Properties
Globularity: 0.0148508	Sterimol/B1: 3.18353	Sterimol/B2: 3.24307	Sterimol/B3: 3.592
Sterimol/B4: 5.23665	Sterimol/L: 24.8656

Surface and Volume Properties
Accessible surface: 704.267	Positive charged surface: 428.8	Negative charged surface: 275.467	Volume: 364.25
Hydrophobic surface: 645.665	Hydrophilic surface: 58.602

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.