IBS-ZINC01531021

MMsINC code: MMs01771357

• Type: Neutral
• Formula: C₂₂H₃₀FO₈P
• SMILES: P(OCC(=O)C1(O)C2(CC(O)C3(F)C(C2CC1C)CCC1=CC(=O)C=CC13C)C)(O)(O)=O
• InChI: InChI=1/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=119.353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.446 g/mol
• logS: -2.96671
• SlogP: 1.3624
• Reactive groups: 1

Topological Properties

• Globularity: 0.103744
• Sterimol/B1: 2.47891
• Sterimol/B2: 2.64275
• Sterimol/B3: 4.53728
• Sterimol/B4: 8.72941
• Sterimol/L: 17.9251

Surface and Volume Properties

• Accessible surface: 642.411
• Positive charged surface: 374.348
• Negative charged surface: 268.063
• Volume: 403.625
• Hydrophobic surface: 316.901
• Hydrophilic surface: 325.51

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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