IFLAB-ZINC04387858

MMsINC code: MMs02051008

• Type: Neutral
• Formula: C₂₃H₃₇NO₄
• SMILES: O=C1CCC2C(CCC3(C2CCC3C(=O)N(CC)CC)C)C1(CCC(O)=O)C
• InChI: InChI=1/C23H37NO4/c1-5-24(6-2)21(28)18-9-8-16-15-7-10-19(25)23(4,14-12-20(26)27)17(15)11-13-22(16,18)3/h15-18H,5-14H2,1-4H3,(H,26,27)/t15-,16-,17-,18-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=109.419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.552 g/mol
• logS: -4.16223
• SlogP: 4.1475
• Reactive groups: 0

Topological Properties

• Globularity: 0.151713
• Sterimol/B1: 3.03014
• Sterimol/B2: 3.53359
• Sterimol/B3: 5.28584
• Sterimol/B4: 6.78333
• Sterimol/L: 16.3289

Surface and Volume Properties

• Accessible surface: 613.573
• Positive charged surface: 416.019
• Negative charged surface: 197.555
• Volume: 397
• Hydrophobic surface: 404.693
• Hydrophilic surface: 208.88

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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