ANALYTICONDISCOVERY-ZINC04236961

MMsINC code: MMs00032797

• Type: Neutral
• Formula: C₂₅H₃₉NO₆
• SMILES: O(C)c1cc(ccc1OC)CCNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(O)CC2)C
• InChI: InChI=1/C25H39NO6/c1-24-11-9-22(29)25(2,15-27)21(24)8-6-18(28)17(24)14-23(30)26-12-10-16-5-7-19(31-3)20(13-16)32-4/h5,7,13,17-18,21-22,27-29H,6,8-12,14-15H2,1-4H3,(H,26,30)/t17-,18-,21-,22-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=227.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.588 g/mol
• logS: -3.09461
• SlogP: 2.29927
• Reactive groups: 0

Topological Properties

• Globularity: 0.052527
• Sterimol/B1: 3.61145
• Sterimol/B2: 3.80578
• Sterimol/B3: 5.17758
• Sterimol/B4: 6.7046
• Sterimol/L: 21.6528

Surface and Volume Properties

• Accessible surface: 734.758
• Positive charged surface: 584.032
• Negative charged surface: 150.726
• Volume: 435.5
• Hydrophobic surface: 533.472
• Hydrophilic surface: 201.286

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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