MICROSOURCE-ZINC03984033

MMsINC code: MMs02189701

• Type: Neutral
• Formula: C₄₀H₅₂O₂
• SMILES: O=C1CCC(C)(C)C(\C=C\C(=C\C=C\C(=C\C=C\C=C(/C=C/C=C(\C=C\C2=C(C)C(=O)CCC2(C)C)/C)\C)\C)\C)=C1C
• InChI: InChI=1/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

Potential Energy
Epot(MMFF94)=198.639 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.854 g/mol
• logS: -15.7507
• SlogP: 10.9638
• Reactive groups: 1

Topological Properties

• Globularity: 0.015976
• Sterimol/B1: 2.43075
• Sterimol/B2: 2.99199
• Sterimol/B3: 5.16915
• Sterimol/B4: 6.84692
• Sterimol/L: 32.5962

Surface and Volume Properties

• Accessible surface: 1031.49
• Positive charged surface: 623.239
• Negative charged surface: 408.251
• Volume: 628.5
• Hydrophobic surface: 891.385
• Hydrophilic surface: 140.105

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0