MMsINC Database Search


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MMsINC code: MMs02818740

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1c(CO)c(cnc1C)COCc1ccccc1

InChI:

InChI=1/C22H23NO3/c1-17-22(26-15-19-10-6-3-7-11-19)21(13-24)20(12-23-17)16-25-14-18-8-4-2-5-9-18/h2-12,24H,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7798 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -3.91353	SlogP: 5.24372	Reactive groups: 0

Topological Properties
Globularity: 0.0329243	Sterimol/B1: 2.313	Sterimol/B2: 3.33114	Sterimol/B3: 4.11457
Sterimol/B4: 7.6755	Sterimol/L: 20.4735

Surface and Volume Properties
Accessible surface: 648.536	Positive charged surface: 416.685	Negative charged surface: 231.851	Volume: 356.5
Hydrophobic surface: 566.587	Hydrophilic surface: 81.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.