NCID-ZINC05887883

MMsINC code: MMs02510146

• Type: Neutral
• Formula: C₃₁H₄₄O₄
• SMILES: O(C(=O)C)C1CC\C(=C/CCC2(C(c3ccc(C1)cc3C(O)=O)CCC2C(\C=C\C(C)C)C)C)\C
• InChI: InChI=1/C31H44O4/c1-20(2)9-11-22(4)28-15-16-29-26-14-12-24(19-27(26)30(33)34)18-25(35-23(5)32)13-10-21(3)8-7-17-31(28,29)6/h8-9,11-12,14,19-20,22,25,28-29H,7,10,13,15-18H2,1-6H3,(H,33,34)/b11-9+,21-8+/t22-,25+,28+,29+,31+/m0/s1

Potential Energy
Epot(MMFF94)=189.154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.689 g/mol
• logS: -9.47584
• SlogP: 7.72747
• Reactive groups: 0

Topological Properties

• Globularity: 0.159389
• Sterimol/B1: 2.26089
• Sterimol/B2: 5.8221
• Sterimol/B3: 6.43433
• Sterimol/B4: 7.72074
• Sterimol/L: 18.0814

Surface and Volume Properties

• Accessible surface: 733.95
• Positive charged surface: 498.639
• Negative charged surface: 235.311
• Volume: 505.625
• Hydrophobic surface: 566.8
• Hydrophilic surface: 167.15

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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