NCID-ZINC04416299

MMsINC code: MMs02386141

• Type: Neutral
• Formula: C₃₂H₅₃O₃PS
• SMILES: S=P(OC1CC2=CC=C3C4CCC(C(\C=C\C(C(C)C)C)C)C4(CCC3C2(CC1)C)C)(OCC)OCC
• InChI: InChI=1/C32H53O3PS/c1-9-33-36(37,34-10-2)35-26-17-19-31(7)25(21-26)13-14-27-29-16-15-28(32(29,8)20-18-30(27)31)24(6)12-11-23(5)22(3)4/h11-14,22-24,26,28-30H,9-10,15-21H2,1-8H3/b12-11+/t23-,24+,26-,28+,29-,30-,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=161.351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.813 g/mol
• logS: -11.9909
• SlogP: 9.6526
• Reactive groups: 0

Topological Properties

• Globularity: 0.0312499
• Sterimol/B1: 2.20954
• Sterimol/B2: 3.318
• Sterimol/B3: 4.45458
• Sterimol/B4: 8.58521
• Sterimol/L: 26.1951

Surface and Volume Properties

• Accessible surface: 893.972
• Positive charged surface: 627.721
• Negative charged surface: 266.252
• Volume: 567.5
• Hydrophobic surface: 687.188
• Hydrophilic surface: 206.784

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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