NCID-ZINC05574232

MMsINC code: MMs02476972

• Type: Neutral
• Formula: C₂₇H₄₉O₄P
• SMILES: P(OC1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)(O)(O)=O
• InChI: InChI=1/C27H49O4P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25H,6-17H2,1-5H3,(H2,28,29,30)/t19-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=165.831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.659 g/mol
• logS: -11.1602
• SlogP: 6.5154
• Reactive groups: 0

Topological Properties

• Globularity: 0.0976034
• Sterimol/B1: 2.71543
• Sterimol/B2: 3.8355
• Sterimol/B3: 5.06769
• Sterimol/B4: 9.47923
• Sterimol/L: 19.5204

Surface and Volume Properties

• Accessible surface: 742.651
• Positive charged surface: 519.055
• Negative charged surface: 223.595
• Volume: 473.5
• Hydrophobic surface: 512.469
• Hydrophilic surface: 230.182

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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