MMsINC Database Search


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MMsINC code: MMs01764053

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O(CC)c1cc2c([nH]c(C(OCC)=O)c2CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C23H22N2O5/c1-3-29-14-9-10-19-18(13-14)15(20(24-19)23(28)30-4-2)11-12-25-21(26)16-7-5-6-8-17(16)22(25)27/h5-10,13,24H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3479 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.29345	SlogP: 3.58197	Reactive groups: 0

Topological Properties
Globularity: 0.0194227	Sterimol/B1: 2.55101	Sterimol/B2: 2.90508	Sterimol/B3: 2.9143
Sterimol/B4: 12.6908	Sterimol/L: 17.9241

Surface and Volume Properties
Accessible surface: 698.842	Positive charged surface: 450.83	Negative charged surface: 243.157	Volume: 382.75
Hydrophobic surface: 531.217	Hydrophilic surface: 167.625

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.