NCID-ZINC06004969

MMsINC code: MMs02515657

• Type: Neutral
• Formula: C₂₇H₄₂O₅
• SMILES: OC1CC\C(=C/CC\C(=C/CC2(C(CCC1C)C(C(COC(=O)C)C)C(=O)C2=O)C)\C)\C
• InChI: InChI=1/C27H42O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,14,19-20,22-24,29H,7,9-13,15-16H2,1-6H3/b17-8-,18-14-/t19-,20+,22-,23+,24-,27-/m1/s1

Potential Energy
Epot(MMFF94)=140.933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.628 g/mol
• logS: -4.10783
• SlogP: 5.21
• Reactive groups: 0

Topological Properties

• Globularity: 0.147832
• Sterimol/B1: 2.10697
• Sterimol/B2: 4.71494
• Sterimol/B3: 7.00788
• Sterimol/B4: 8.31941
• Sterimol/L: 16.9984

Surface and Volume Properties

• Accessible surface: 714.854
• Positive charged surface: 459.11
• Negative charged surface: 255.744
• Volume: 463.125
• Hydrophobic surface: 490.653
• Hydrophilic surface: 224.201

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 0