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CHEMSTAR-ZINC04016598

MMsINC code: MMs01087606

Type: Neutral
Formula: C₂₉H₃₂N₄O₇

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CO)C(=O)NC
C(=O)N

InChI:

InChI=1/C29H32N4O7/c30-26(35)16-31-27(36)24(15-20-11-13-23(14-12-20)39-18-21-7-3-1-4-8-21)32-28(37)25(17-34)33-29(38)40-19-22-9-5-2-6-10-22/h1-14,24-25,34H,15-19H2,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)/t24-,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.064 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 548.596 g/mol	logS: -5.67664	SlogP: 1.71447	Reactive groups: 0

Topological Properties
Globularity: 0.0899921	Sterimol/B1: 2.41196	Sterimol/B2: 3.87471	Sterimol/B3: 5.23988
Sterimol/B4: 17.63	Sterimol/L: 20.8675

Surface and Volume Properties
Accessible surface: 942.635	Positive charged surface: 583.383	Negative charged surface: 359.253	Volume: 517.25
Hydrophobic surface: 665.552	Hydrophilic surface: 277.083

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.