IBS-ZINC05151500

MMsINC code: MMs01924817

• Type: Neutral
• Formula: C₂₅H₃₈N₂O₄
• SMILES: O(C)c1cc(OC)ccc1C1N(CCC2(O)C1CCCC2)CC(=O)NC1CCCCC1
• InChI: InChI=1/C25H38N2O4/c1-30-19-11-12-20(22(16-19)31-2)24-21-10-6-7-13-25(21,29)14-15-27(24)17-23(28)26-18-8-4-3-5-9-18/h11-12,16,18,21,24,29H,3-10,13-15,17H2,1-2H3,(H,26,28)/t21-,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=128.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.589 g/mol
• logS: -4.49457
• SlogP: 3.9163
• Reactive groups: 0

Topological Properties

• Globularity: 0.132217
• Sterimol/B1: 2.53928
• Sterimol/B2: 3.15971
• Sterimol/B3: 6.42016
• Sterimol/B4: 11.653
• Sterimol/L: 16.518

Surface and Volume Properties

• Accessible surface: 725.803
• Positive charged surface: 598.247
• Negative charged surface: 127.556
• Volume: 433.75
• Hydrophobic surface: 649.445
• Hydrophilic surface: 76.358

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1