PUBCHEM-ZINC05751055

MMsINC code: MMs03370572

• Type: Neutral
• Formula: C₂₇H₄₀O₃
• SMILES: OC1CC(O)C\C(=C\C=C\2/C3CCC(C(\C=C\C(O)C4CC4)C)C3(CCC/2)C)\C1=C
• InChI: InChI=1/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7-,21-10-/t17-,22-,23+,24+,25+,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=195.292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.614 g/mol
• logS: -7.14275
• SlogP: 5.0906
• Reactive groups: 0

Topological Properties

• Globularity: 0.0691126
• Sterimol/B1: 2.10856
• Sterimol/B2: 4.17079
• Sterimol/B3: 4.46993
• Sterimol/B4: 8.05618
• Sterimol/L: 19.8815

Surface and Volume Properties

• Accessible surface: 695.604
• Positive charged surface: 500.2
• Negative charged surface: 195.404
• Volume: 436
• Hydrophobic surface: 481.489
• Hydrophilic surface: 214.115

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1