IBS-ZINC05478335

MMsINC code: MMs01951781

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=19.4609 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: 0.0585544
• Sterimol/B1: 2.72256
• Sterimol/B2: 3.07988
• Sterimol/B3: 3.90119
• Sterimol/B4: 7.19407
• Sterimol/L: 15.8096

Surface and Volume Properties

• Accessible surface: 499.045
• Positive charged surface: 281.381
• Negative charged surface: 217.663
• Volume: 254.75
• Hydrophobic surface: 262.705
• Hydrophilic surface: 236.34

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