IBS-ZINC04090637

MMsINC code: MMs01880615

• Type: Neutral
• Formula: C₂₃H₃₂N₂O₅
• SMILES: O1c2c(OC1)cc1c(C(N(CC1)C)CC(NC=O)(C(=O)CC1CCCC1)C)c2OC
• InChI: InChI=1/C23H32N2O5/c1-23(24-13-26,19(27)10-15-6-4-5-7-15)12-17-20-16(8-9-25(17)2)11-18-21(22(20)28-3)30-14-29-18/h11,13,15,17H,4-10,12,14H2,1-3H3,(H,24,26)/t17-,23+/m1/s1

Potential Energy
Epot(MMFF94)=203.178 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.518 g/mol
• logS: -4.54283
• SlogP: 3.09257
• Reactive groups: 1

Topological Properties

• Globularity: 0.18253
• Sterimol/B1: 2.71484
• Sterimol/B2: 3.83101
• Sterimol/B3: 6.41221
• Sterimol/B4: 9.11138
• Sterimol/L: 15.1739

Surface and Volume Properties

• Accessible surface: 620.907
• Positive charged surface: 500.42
• Negative charged surface: 120.486
• Volume: 396.375
• Hydrophobic surface: 520.324
• Hydrophilic surface: 100.583

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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: 1