PUBCHEM-ZINC06193522

MMsINC code: MMs03593991

• Type: Neutral
• Formula: C₂₇H₃₄N₂O₆
• SMILES: O(CC)c1cc(ccc1O)C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1cc(C)c(OC)cc1
• InChI: InChI=1/C27H34N2O6/c1-6-28(7-2)13-14-29-24(18-9-11-20(30)22(16-18)35-8-3)23(26(32)27(29)33)25(31)19-10-12-21(34-5)17(4)15-19/h9-12,15-16,23-24,30H,6-8,13-14H2,1-5H3/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=119.986 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.577 g/mol
• logS: -4.53974
• SlogP: 3.49672
• Reactive groups: 0

Topological Properties

• Globularity: 0.158561
• Sterimol/B1: 4.43268
• Sterimol/B2: 5.90436
• Sterimol/B3: 6.16444
• Sterimol/B4: 7.68901
• Sterimol/L: 19.2649

Surface and Volume Properties

• Accessible surface: 827.318
• Positive charged surface: 567.305
• Negative charged surface: 260.013
• Volume: 472.125
• Hydrophobic surface: 608.014
• Hydrophilic surface: 219.304

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0