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CHEMBRIDGE-ZINC01066450

MMsINC code: MMs00657099

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)Cn1c(ccc1CCC(O)=O)-c1ccccc1)C

InChI:

InChI=1/C23H22N2O5/c1-30-23(29)18-9-5-6-10-19(18)24-21(26)15-25-17(12-14-22(27)28)11-13-20(25)16-7-3-2-4-8-16/h2-11,13H,12,14-15H2,1H3,(H,24,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0049 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -4.56116	SlogP: 3.86397	Reactive groups: 0

Topological Properties
Globularity: 0.176263	Sterimol/B1: 2.30613	Sterimol/B2: 5.49176	Sterimol/B3: 7.26076
Sterimol/B4: 7.42355	Sterimol/L: 16.263

Surface and Volume Properties
Accessible surface: 675.88	Positive charged surface: 421.33	Negative charged surface: 254.549	Volume: 384.125
Hydrophobic surface: 526.67	Hydrophilic surface: 149.21

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00657100
CHEMBRIDGE-ZINC01066450