MMsINC Database Search


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MMsINC code: MMs02356856

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(C(=O)Cc1nc(ccc1)CC(O)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C23H23NO3/c1-2-27-22(25)16-20-14-9-15-21(24-20)17-23(26,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,26H,2,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.972 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -4.57128	SlogP: 3.97724	Reactive groups: 1

Topological Properties
Globularity: 0.146165	Sterimol/B1: 2.22235	Sterimol/B2: 3.72628	Sterimol/B3: 5.33539
Sterimol/B4: 8.9648	Sterimol/L: 16.1305

Surface and Volume Properties
Accessible surface: 596.656	Positive charged surface: 370.094	Negative charged surface: 226.562	Volume: 363.125
Hydrophobic surface: 523.105	Hydrophilic surface: 73.551

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.