NCID-ZINC05542107

MMsINC code: MMs02472414

• Type: Neutral
• Formula: C₂₇H₄₂O₅
• SMILES: O1CC(CCC12OC1C(C2C)C(C)=C(C1)C1CCC2CC(O)CCC2(C)C1CC(O)=O)C
• InChI: InChI=1/C27H42O5/c1-15-7-10-27(31-14-15)17(3)25-16(2)21(12-23(25)32-27)20-6-5-18-11-19(28)8-9-26(18,4)22(20)13-24(29)30/h15,17-20,22-23,25,28H,5-14H2,1-4H3,(H,29,30)/t15-,17+,18+,19+,20-,22+,23-,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=180.438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.628 g/mol
• logS: -4.80937
• SlogP: 5.1687
• Reactive groups: 0

Topological Properties

• Globularity: 0.0978651
• Sterimol/B1: 3.06793
• Sterimol/B2: 3.89339
• Sterimol/B3: 5.03046
• Sterimol/B4: 6.42772
• Sterimol/L: 17.3069

Surface and Volume Properties

• Accessible surface: 654.136
• Positive charged surface: 482.508
• Negative charged surface: 171.628
• Volume: 444.5
• Hydrophobic surface: 492.699
• Hydrophilic surface: 161.437

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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