IBS-ZINC01243163

MMsINC code: MMs01763363

• Type: Ionized
• Formula: C₇H₈O₅P-
• SMILES: [PH](O)(=O)C(Cc1occc1)C(=O)[O-]
• InChI: InChI=1/C7H9O5P/c8-7(9)6(13(10)11)4-5-2-1-3-12-5/h1-3,6,13H,4H2,(H,8,9)(H,10,11)/p-1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=-39.1026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 203.11 g/mol
• logS: -1.4602
• SlogP: -1.66263
• Reactive groups: 0

Topological Properties

• Globularity: 0.172659
• Sterimol/B1: 3.08814
• Sterimol/B2: 3.29402
• Sterimol/B3: 3.96061
• Sterimol/B4: 4.22442
• Sterimol/L: 10.9425

Surface and Volume Properties

• Accessible surface: 357.521
• Positive charged surface: 159.358
• Negative charged surface: 198.163
• Volume: 165
• Hydrophobic surface: 195.633
• Hydrophilic surface: 161.888

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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