CHEMBRIDGE-ZINC04599741

MMsINC code: MMs00772591

• Type: Neutral
• Formula: C₂₇H₃₆O₃
• SMILES: O(C)c1ccc(cc1)\C=C/1\CC2C3C(CCC2(C)C\1O)C1(C(CC(O)CC1)=CC3)C
• InChI: InChI=1/C27H36O3/c1-26-12-10-20(28)16-19(26)6-9-22-23(26)11-13-27(2)24(22)15-18(25(27)29)14-17-4-7-21(30-3)8-5-17/h4-8,14,20,22-25,28-29H,9-13,15-16H2,1-3H3/b18-14+/t20-,22+,23-,24+,25-,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=172.897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.582 g/mol
• logS: -5.4288
• SlogP: 5.3731
• Reactive groups: 0

Topological Properties

• Globularity: 0.0706406
• Sterimol/B1: 2.49923
• Sterimol/B2: 5.01088
• Sterimol/B3: 5.21802
• Sterimol/B4: 5.55115
• Sterimol/L: 17.7948

Surface and Volume Properties

• Accessible surface: 655.624
• Positive charged surface: 481.492
• Negative charged surface: 174.132
• Volume: 419.25
• Hydrophobic surface: 516.87
• Hydrophilic surface: 138.754

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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