ASINEX-ZINC01223559

MMsINC code: MMs00232344

• Type: Neutral
• Formula: C₂₇H₃₂N₂O₆
• SMILES: O1CCCC1CN(C(C(=O)NC1CCCC1)c1ccc(O)cc1)C(=O)C1Oc2c(OC1)cccc2
• InChI: InChI=1/C27H32N2O6/c30-20-13-11-18(12-14-20)25(26(31)28-19-6-1-2-7-19)29(16-21-8-5-15-33-21)27(32)24-17-34-22-9-3-4-10-23(22)35-24/h3-4,9-14,19,21,24-25,30H,1-2,5-8,15-17H2,(H,28,31)/t21-,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=184.577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.561 g/mol
• logS: -4.93052
• SlogP: 3.4352
• Reactive groups: 0

Topological Properties

• Globularity: 0.0952555
• Sterimol/B1: 4.01871
• Sterimol/B2: 4.30645
• Sterimol/B3: 6.95451
• Sterimol/B4: 7.62279
• Sterimol/L: 19.1664

Surface and Volume Properties

• Accessible surface: 758.974
• Positive charged surface: 533.097
• Negative charged surface: 225.876
• Volume: 456
• Hydrophobic surface: 662.35
• Hydrophilic surface: 96.624

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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