MMsINC Database Search


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MMsINC code: MMs00866671

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O(C(=O)c1ccccc1C)c1cc2c(n(CC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C22H23NO4/c1-5-23-15(4)20(22(25)26-6-2)18-13-16(11-12-19(18)23)27-21(24)17-10-8-7-9-14(17)3/h7-13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.001 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.50631	SlogP: 4.94034	Reactive groups: 0

Topological Properties
Globularity: 0.0973877	Sterimol/B1: 2.36375	Sterimol/B2: 3.25056	Sterimol/B3: 5.42235
Sterimol/B4: 10.5426	Sterimol/L: 16.6067

Surface and Volume Properties
Accessible surface: 673.899	Positive charged surface: 409.416	Negative charged surface: 259.052	Volume: 363
Hydrophobic surface: 571.764	Hydrophilic surface: 102.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.