NCID-ZINC05892016

MMsINC code: MMs02510830

• Type: Neutral
• Formula: C₂₅H₃₄O₆
• SMILES: O(C(=O)\C(=C/C)\C)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C1)C)CO)C2(C)C
• InChI: InChI=1/C25H34O6/c1-7-13(2)21(28)31-24-10-15(4)25(30)17(19(24)22(24,5)6)9-16(12-26)11-23(29)18(25)8-14(3)20(23)27/h7-9,15,17-19,26,29-30H,10-12H2,1-6H3/b13-7-/t15-,17+,18-,19-,23+,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=197.026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.541 g/mol
• logS: -2.88139
• SlogP: 2.4764
• Reactive groups: 1

Topological Properties

• Globularity: 0.242232
• Sterimol/B1: 3.46831
• Sterimol/B2: 3.6881
• Sterimol/B3: 6.37965
• Sterimol/B4: 7.51763
• Sterimol/L: 15.5064

Surface and Volume Properties

• Accessible surface: 662.226
• Positive charged surface: 450.643
• Negative charged surface: 211.583
• Volume: 416.125
• Hydrophobic surface: 472.174
• Hydrophilic surface: 190.052

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1