PHARMEK-ZINC01280211

MMsINC code: MMs02620703

• Type: Neutral
• Formula: C₂₆H₃₇NO₃
• SMILES: O1C2C(CC=3C(C2)(CCCC=3C)C)C(CN(CC(O)(C)c2ccccc2)CC)C1=O
• InChI: InChI=1/C26H37NO3/c1-5-27(17-26(4,29)19-11-7-6-8-12-19)16-21-20-14-22-18(2)10-9-13-25(22,3)15-23(20)30-24(21)28/h6-8,11-12,20-21,23,29H,5,9-10,13-17H2,1-4H3/t20-,21+,23+,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=192.617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.586 g/mol
• logS: -4.82272
• SlogP: 4.9858
• Reactive groups: 0

Topological Properties

• Globularity: 0.142711
• Sterimol/B1: 2.45747
• Sterimol/B2: 4.59788
• Sterimol/B3: 4.9532
• Sterimol/B4: 8.20858
• Sterimol/L: 16.8878

Surface and Volume Properties

• Accessible surface: 674.008
• Positive charged surface: 456.448
• Negative charged surface: 217.56
• Volume: 422.75
• Hydrophobic surface: 554.177
• Hydrophilic surface: 119.831

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1