MAYBRIDGE-ZINC04369720

MMsINC code: MMs02172012

• Type: Neutral
• Formula: C₂₄H₃₄O₆
• SMILES: OC1(C(=O)COC(=O)C)C2(CC(O)C3C(C2CC1C)CCC1CC(=O)C=CC13C)C
• InChI: InChI=1/C24H34O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,13,15,17-19,21,27,29H,5-6,9-12H2,1-4H3/t13-,15-,17-,18-,19-,21+,22+,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=151.508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.53 g/mol
• logS: -3.93943
• SlogP: 2.4543
• Reactive groups: 1

Topological Properties

• Globularity: 0.154493
• Sterimol/B1: 2.5851
• Sterimol/B2: 2.6412
• Sterimol/B3: 6.68493
• Sterimol/B4: 7.06773
• Sterimol/L: 17.1894

Surface and Volume Properties

• Accessible surface: 619.602
• Positive charged surface: 412.364
• Negative charged surface: 207.238
• Volume: 400.625
• Hydrophobic surface: 426.672
• Hydrophilic surface: 192.93

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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