MMsINC Database Search


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MMsINC code: MMs02731835

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(C(=O)COc1ccccc1)c1cc2c(n(CC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C22H23NO5/c1-4-23-15(3)21(22(25)26-5-2)18-13-17(11-12-19(18)23)28-20(24)14-27-16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.918 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.10921	SlogP: 4.39712	Reactive groups: 0

Topological Properties
Globularity: 0.0545768	Sterimol/B1: 2.5188	Sterimol/B2: 2.80331	Sterimol/B3: 4.80833
Sterimol/B4: 10.3241	Sterimol/L: 18.8407

Surface and Volume Properties
Accessible surface: 703.404	Positive charged surface: 423.355	Negative charged surface: 274.516	Volume: 371.375
Hydrophobic surface: 573.288	Hydrophilic surface: 130.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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.