NCID-ZINC01615348

MMsINC code: MMs02265026

• Type: Ionized
• Formula: C₇H₉O₅-
• SMILES: O(C(=O)CC(=O)CCC(=O)[O-])C
• InChI: InChI=1/C7H10O5/c1-12-7(11)4-5(8)2-3-6(9)10/h2-4H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-1.13825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.144 g/mol
• logS: -0.23211
• SlogP: -1.3513
• Reactive groups: 1

Topological Properties

• Globularity: 0.0797709
• Sterimol/B1: 2.63783
• Sterimol/B2: 2.83801
• Sterimol/B3: 3.13448
• Sterimol/B4: 4.6534
• Sterimol/L: 12.6918

Surface and Volume Properties

• Accessible surface: 363.668
• Positive charged surface: 219.205
• Negative charged surface: 144.463
• Volume: 152.375
• Hydrophobic surface: 190.738
• Hydrophilic surface: 172.93

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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