MAYBRIDGE-ZINC04369516

MMsINC code: MMs02171917

• Type: Neutral
• Formula: C₂₆H₃₂O₄
• SMILES: O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)CO
• InChI: InChI=1/C26H32O4/c1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-6,15,20-23,27H,7-14,16H2,1H3/t20-,21+,22-,23+,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=157.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.538 g/mol
• logS: -5.37258
• SlogP: 4.7163
• Reactive groups: 1

Topological Properties

• Globularity: 0.109733
• Sterimol/B1: 3.08261
• Sterimol/B2: 4.97962
• Sterimol/B3: 5.10698
• Sterimol/B4: 5.37862
• Sterimol/L: 17.5347

Surface and Volume Properties

• Accessible surface: 641.851
• Positive charged surface: 411.447
• Negative charged surface: 230.404
• Volume: 403.875
• Hydrophobic surface: 510.378
• Hydrophilic surface: 131.473

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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: 0