IBS-ZINC05478336

MMsINC code: MMs01951783

• Type: Neutral
• Formula: C₁₃H₁₅O₆P
• SMILES: P(O)(=O)(CCC(O)=O)C1Cc2c(cccc2)C1C(O)=O
• InChI: InChI=1/C13H15O6P/c14-11(15)5-6-20(18,19)10-7-8-3-1-2-4-9(8)12(10)13(16)17/h1-4,10,12H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/t10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=19.0886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.231 g/mol
• logS: -0.77304
• SlogP: 0.45437
• Reactive groups: 0

Topological Properties

• Globularity: 0.11855
• Sterimol/B1: 2.48451
• Sterimol/B2: 3.42442
• Sterimol/B3: 3.8675
• Sterimol/B4: 7.22257
• Sterimol/L: 14.309

Surface and Volume Properties

• Accessible surface: 498.161
• Positive charged surface: 289.14
• Negative charged surface: 209.021
• Volume: 256
• Hydrophobic surface: 253.916
• Hydrophilic surface: 244.245

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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