PUBCHEM-ZINC05650850

MMsINC code: MMs03337149

• Type: Neutral
• Formula: C₂₄H₃₅NO₃
• SMILES: O(C(=O)C(C1CCCCC1)c1ccccc1)C1CC2N(C(CC2OCC)C1)C
• InChI: InChI=1/C24H35NO3/c1-3-27-22-15-19-14-20(16-21(22)25(19)2)28-24(26)23(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4,6-7,10-11,18-23H,3,5,8-9,12-16H2,1-2H3/t19-,20+,21+,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=93.7638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.548 g/mol
• logS: -5.77464
• SlogP: 4.5339
• Reactive groups: 0

Topological Properties

• Globularity: 0.0733868
• Sterimol/B1: 3.28946
• Sterimol/B2: 3.62854
• Sterimol/B3: 3.98613
• Sterimol/B4: 9.07679
• Sterimol/L: 17.0298

Surface and Volume Properties

• Accessible surface: 692.621
• Positive charged surface: 532.751
• Negative charged surface: 159.87
• Volume: 402.5
• Hydrophobic surface: 650.824
• Hydrophilic surface: 41.797

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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