PUBCHEM-ZINC04534166

MMsINC code: MMs03130916

• Type: Neutral
• Formula: C₂₉H₄₀N₆O₈
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(NC(=O)CNC(=O)C1N(CCC1)C(=O)C1NCCC1)Cc1ccccc1)CO
• InChI: InChI=1/C29H40N6O8/c36-17-21(28(41)35-14-6-11-23(35)29(42)43)33-25(38)20(15-18-7-2-1-3-8-18)32-24(37)16-31-26(39)22-10-5-13-34(22)27(40)19-9-4-12-30-19/h1-3,7-8,19-23,30,36H,4-6,9-17H2,(H,31,39)(H,32,37)(H,33,38)(H,42,43)/t19-,20-,21+,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=190.259 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.673 g/mol
• logS: -3.28816
• SlogP: -1.87423
• Reactive groups: 0

Topological Properties

• Globularity: 0.034255
• Sterimol/B1: 2.19673
• Sterimol/B2: 3.47603
• Sterimol/B3: 4.44478
• Sterimol/B4: 11.911
• Sterimol/L: 23.6199

Surface and Volume Properties

• Accessible surface: 919.242
• Positive charged surface: 674.831
• Negative charged surface: 244.411
• Volume: 552.125
• Hydrophobic surface: 641.861
• Hydrophilic surface: 277.381

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0