ACROSORGANICS-ZINC02504409

MMsINC code: MMs00013657

• Type: Ionized
• Formula: C₉H₁₅O₄-
• SMILES: O(C(=O)CCCCCCC(=O)[O-])C
• InChI: InChI=1/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=3.69342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.215 g/mol
• logS: -1.45282
• SlogP: 0.2499
• Reactive groups: 1

Topological Properties

• Globularity: 0.0280965
• Sterimol/B1: 2.38429
• Sterimol/B2: 2.38735
• Sterimol/B3: 3.18024
• Sterimol/B4: 3.32747
• Sterimol/L: 16.3159

Surface and Volume Properties

• Accessible surface: 432.342
• Positive charged surface: 307.459
• Negative charged surface: 124.883
• Volume: 186.5
• Hydrophobic surface: 289.619
• Hydrophilic surface: 142.723

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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